Propyphenazone (CED0012913)

Record Information

Version

1.0

Creation Date

2016-05-22 03:45:31 UTC

Update Date

2026-08-19 06:24:45 UTC

SynCED ID

CED0012913

Secondary Accession Numbers

CHEM016851

Identification

Common Name

Propyphenazone

Class

Small Molecule

Description

Propyphenazone is an organic compound with the chemical formula C14H18N2O and an average molecular weight of 230.31 g/mol. Propyphenazone belongs to the pyrazoles, a subclass of azoles within the organic compounds. It is classified under the superclass of organoheterocyclic compounds. The compound has been identified in four recorded sources, including pharmaceuticals and veterinary products used as analgesics, drinking water and water supply, food preservation within food and food processing, and electrodes in electrical and electronic equipment. The recorded route of exposure for this substance is oral. In terms of biological activity, propyphenazone acts on two recorded protein targets, functioning as an inhibitor of Prostaglandin G/H synthase 1 (PTGS1) and Prostaglandin G/H synthase 2 (PTGS2).

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-Phenyl-2,3-dimethyl-4-isopropyl-3-pyrazolin-5-one	ChEBI
1-Phenyl-2,3-dimethyl-4-isopropylpyrazol-5-one	ChEBI
4-Isopropyl-1,5-dimethyl-2-phenyl-1,2-dihydro-pyrazol-3-one	ChEBI
4-Isopropylantipyrine	ChEBI
Isopropylantipyrine	ChEBI
Isopropylphenazone	ChEBI
Propifenazona	ChEBI
Propyphenazonum	ChEBI
Yoshipyrin	Kegg
Isoprochin P	MeSH
Demex	MeSH
Commotional	MeSH
Hewedolor propy	MeSH
Propylphenazone	MeSH
4-Isopropyl-2,3-dimethyl-1-phenyl-3-pyrazoline-5-one	MeSH

Chemical Formula

C₁₄H₁₈N₂O

Average Molecular Mass

230.311 g/mol

Monoisotopic Mass

230.142 g/mol

CAS Registry Number

479-92-5

IUPAC Name

1,5-dimethyl-2-phenyl-4-(propan-2-yl)-2,3-dihydro-1H-pyrazol-3-one

Traditional Name

demex

SMILES

CC(C)C1=C(C)N(C)N(C1=O)C1=CC=CC=C1

InChI Identifier

InChI=1S/C14H18N2O/c1-10(2)13-11(3)15(4)16(14(13)17)12-8-6-5-7-9-12/h5-10H,1-4H3

InChI Key

PXWLVJLKJGVOKE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpyrazoles. Phenylpyrazoles are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azoles

Sub Class

Pyrazoles

Direct Parent

Phenylpyrazoles

Alternative Parents

Substituents

Phenylpyrazole
Monocyclic benzene moiety
Pyrazolinone
Benzenoid
Heteroaromatic compound
Vinylogous amide
Lactam
Azacycle
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

pyrazolone (CHEBI:135538 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

analgesic (PMC11539499 )?
antipyretic (PMC11539499 )?

Chemical Roles

Not Available

Organoleptic Effects

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	9.26 g/L	ALOGPS
logP	1.94	ALOGPS
logP	2.35	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Basic)	0.47	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	23.55 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	69.92 m³·mol⁻¹	ChemAxon
Polarizability	26.43 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum	splash10-0lea-8790000000-05f045c4e3fed0d501c3	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-001i-0590000000-b45ad15ef4971f839e87	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0fsa-2920000000-5448545b1fe746778dc3	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-001r-0690000000-a62e5f9e1a528954b203	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-000i-0910000000-3af6eb80085a93ebcbb4	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-001i-0190000000-d499d58b0fccdbd7758d	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-001r-0790000000-a63c111df417a06edea0	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-001i-0490000000-368895591c51d5d80622	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-00lu-0900000000-dd0cd3814c62a260bf8f	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0f8i-0920000000-c80accd2e5b8569af07b	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0f8i-0920000000-ef072dac6114d4512241	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-001r-0790000000-0468b776bd36b1ee1e67	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-001i-0090000000-b6763bf67c9908d32b03	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-001i-0290000000-a47fee1a3c22e66ffa4e	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-001i-0090000000-6c20e72c6c862a66f1c0	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-001i-0900000000-2867f081ae6a3623db39	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-001i-0290000000-691f1e6a3b7bd954c221	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-001r-0790000000-93cb8889f495c133b4bb	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0fsa-2920000000-5448545b1fe746778dc3	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0f8i-0920000000-89fde583aca806708e0e	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-001r-0590000000-2efa54a4717279db8218	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-001i-0190000000-4e290be09ed9423c81fb	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-000i-0910000000-26dea692236a82102db3	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-001i-0090000000-d00b2829db8209e15254	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-001r-4890000000-851c7c399bfaee9a52b2	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0536-9200000000-ade64ddf14b51d58d50f	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-004i-0390000000-3fd3a7fea9fdfe56d37f	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0200-1930000000-6e1c03bedf97c8c378b4	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-052f-9610000000-4f6e7c01a129c554071a	Not Available	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, D₂O, predicted)	Not Available	Not Available	View Spectrum
1D NMR	¹H NMR Spectrum (1D, D₂O, predicted)	Not Available	Not Available	View Spectrum

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
1034.0 Log mg/kg [580:1800]	Rat	LD50	oral	predicted	Not Available	Not Available

Toxicity / Toxin Class

Not Available

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Health Effects

Health Effect	Relationship	Direction	Description	Reference

Exposure Sources

Source ID	Source	Sector	Reference
CEDs000070	Stormwater runoff?Stormwater runoff refers to the flow of rainwater or melted snow that does not soak into the ground and instead collects pollutants as it travels over impervious surfaces such as roads and parking lots.	Automotive & urban infrastructure	PubChem
CEDs000115	Drinking water?Drinking water can be a medium for synthetic chemical contamination, often originating from various industrial processes and agricultural practices.	Drinking water & water supply	PMC9385088
CEDs000370	Analgesics?Analgesics are a class of synthetic chemicals designed to alleviate pain.	Healthcare, pharmaceuticals & veterinary products	Not Available
CEDs000519	Electrodes?Electrodes, used in various electrical and electronic applications, can be a source of synthetic chemical contamination due to the materials from which they are constructed and the processes involved in their manufacturing.	Electrical & Electronic Equipment	PubChem
CEDs000545	Food Preservation?Food preservation often involves the use of synthetic chemicals, such as preservatives, flavor enhancers, and color additives, to extend shelf life and enhance the sensory qualities of food products.	Food, food processing & cookware	PubChem
CEDs000579	Manufacture Of Iron Or Steel?The manufacture of iron or steel involves various processes, including smelting, refining, and alloying, which can result in the release of synthetic chemicals and contaminants.	Industrial manufacturing & chemical processing	PubChem
CEDs000580	Manufacture Preparation Of Tobacco Products?The manufacture and preparation of tobacco products involve various processes that can result in the introduction of synthetic chemicals into the environment.	Industrial manufacturing & chemical processing	PubChem
CEDs000610	Aftersun Products?Aftersun products are designed to soothe and hydrate the skin after sun exposure, often containing various synthetic chemicals such as emollients, preservatives, and fragrances.	Personal care & cosmetics	PubChem
CEDs000611	Anti Perspirants Or Body Deoderants?Antiperspirants and body deodorants commonly contain synthetic chemicals such as aluminum compounds, parabens, and synthetic fragrances.	Personal care & cosmetics	PubChem
CEDs000617	Lip Care Products?Lip care products, including lipsticks, balms, and glosses, often contain a variety of synthetic chemicals such as parabens, phthalates, and synthetic fragrances.	Personal care & cosmetics	PubChem
CEDs000632	Apparel?Apparel production often involves the use of various synthetic chemicals, including dyes, finishing agents, and preservatives.	Textiles, leather & furnishings	PubChem
CEDs000662	Yarns Or Threads?Yarns or threads used in textiles can be a source of synthetic chemical contamination due to the production processes and treatments they undergo.	Textiles, leather & furnishings	PubChem
CEDs000671	Airplanes And Helicopters?Airplanes and helicopters are significant sources of synthetic chemical contamination primarily through the use of aviation fuels, lubricants, and de-icing agents.	Aviation & Aerospace	PubChem
CEDs000685	Ceramics?Ceramics can be a source of synthetic chemical contamination through various additives and processing agents used in their production.	Building & Construction	PubChem
CEDs000696	Nanotechnology?Nanotechnology involves the manipulation of materials at the molecular or atomic level, typically within the range of 1 to 100 nanometers.	Industrial manufacturing & chemical processing	PubChem
CEDs000743	Sludge Treatment?Sludge treatment involves the processing of waste materials generated from wastewater treatment plants, which often contain a variety of organic and inorganic substances.	Wastewater, sanitation & biosolids	PubChem
CEDs000744	Water, Wastewater, & Sewage Treatment?Water, wastewater, and sewage treatment processes are critical for managing and mitigating pollutants in water systems.	Wastewater, sanitation & biosolids	PubChem

Pathways

0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Sterol 24-C-methyltransferase	O74198	Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)	Predicted (SEA)	Prediction Confidence Score 0.375 Applicability Domain 0.375 Statistical Significance 3.00e-05 Supporting Reference Compounds 1 E-value 0.233548
Click to view 3D structure	L,D-transpeptidase 2	I6Y9J2	Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)	Predicted (SEA)	Prediction Confidence Score 0.293 Applicability Domain 0.293 Low confidence Statistical Significance 2.30e-04 Supporting Reference Compounds 1 E-value 1.79053
Click to view 3D structure	Sulfhydryl oxidase 1	O00391	Humans	Predicted (SEA)	Prediction Confidence Score 0.293 Applicability Domain 0.293 Low confidence Statistical Significance 2.30e-04 Supporting Reference Compounds 1 E-value 1.79053
Click to view 3D structure	YTH domain-containing family protein 1	Q9BYJ9	Humans	Predicted (SEA)	Prediction Confidence Score 0.293 Applicability Domain 0.293 Low confidence Statistical Significance 2.30e-04 Supporting Reference Compounds 1 E-value 1.79053
Click to view 3D structure	fMet-Leu-Phe receptor	P21462	Humans	Predicted (SEA)	Prediction Confidence Score 0.292 Applicability Domain 0.412 Statistical Significance 0.0051 Supporting Reference Compounds 42 E-value 39.4696
Click to view 3D structure	Tyrosine-protein phosphatase non-receptor type 7	P35236	Humans	Predicted (SEA)	Prediction Confidence Score 0.28 Applicability Domain 0.447 Statistical Significance 0.0111 Supporting Reference Compounds 130 E-value 86.6462
Click to view 3D structure	Protein RecA	P9WHJ3	Mycobacterium tuberculosis	Predicted (SEA)	Prediction Confidence Score 0.28 Applicability Domain 0.32 Statistical Significance 0.028 Supporting Reference Compounds 296 E-value 218.289
Click to view 3D structure	Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase	Q9BHT9	Plasmodium berghei	Predicted (SEA)	Prediction Confidence Score 0.279 Applicability Domain 0.293 Low confidence Statistical Significance 0.0045 Supporting Reference Compounds 105 E-value 34.9543
Click to view 3D structure	Replicase polyprotein 1ab	P0DTD1	SARS-CoV-2	Predicted (SEA)	Prediction Confidence Score 0.277 Applicability Domain 0.293 Low confidence Statistical Significance 0.0278 Supporting Reference Compounds 215 E-value 216.265
Click to view 3D structure	Tyrosyl-DNA phosphodiesterase 2	O95551	Humans	Predicted (SEA)	Prediction Confidence Score 0.275 Applicability Domain 0.32 Statistical Significance 0.0018 Supporting Reference Compounds 60 E-value 13.7015
Click to view 3D structure	Lysine-specific demethylase 5B	Q9UGL1	Humans	Predicted (SEA)	Prediction Confidence Score 0.275 Applicability Domain 0.327 Statistical Significance 0.0028 Supporting Reference Compounds 50 E-value 22.1092
Click to view 3D structure	Mannose-6-phosphate isomerase	P34949	Humans	Predicted (SEA)	Prediction Confidence Score 0.273 Applicability Domain 0.293 Low confidence Statistical Significance 0.0012 Supporting Reference Compounds 53 E-value 9.57545
Click to view 3D structure	Phosphoethanolamine/phosphocholine phosphatase	Q8TCT1	Humans	Predicted (SEA)	Prediction Confidence Score 0.273 Applicability Domain 0.293 Low confidence Statistical Significance 6.60e-04 Supporting Reference Compounds 24 E-value 5.13805
Click to view 3D structure	fMet-Leu-Phe receptor	P33766	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.271 Applicability Domain 0.412 Statistical Significance 1.50e-04 Supporting Reference Compounds 3 E-value 1.16774
Click to view 3D structure	Hepatocyte growth factor receptor	P08581	Humans	Predicted (SEA)	Prediction Confidence Score 0.271 Applicability Domain 0.296 Low confidence Statistical Significance 0.2076 Supporting Reference Compounds 934 E-value 1616.38
Click to view 3D structure	Streptokinase A	P10520	Streptococcus pyogenes serotype M1	Predicted (SEA)	Prediction Confidence Score 0.268 Applicability Domain 0.293 Low confidence Statistical Significance 0.069 Supporting Reference Compounds 425 E-value 537.315
Click to view 3D structure	Insulin-like growth factor 1 receptor	P08069	Humans	Predicted (SEA)	Prediction Confidence Score 0.266 Applicability Domain 0.296 Low confidence Statistical Significance 0.2154 Supporting Reference Compounds 785 E-value 1676.87
Click to view 3D structure	Hexokinase	Q38C41	Trypanosoma brucei	Predicted (SEA)	Prediction Confidence Score 0.266 Applicability Domain 0.293 Low confidence Statistical Significance 1.00e-03 Supporting Reference Compounds 17 E-value 7.78492
Click to view 3D structure	Protein deacetylase HDAC6	Q9UBN7	Humans	Predicted (SEA)	Prediction Confidence Score 0.263 Applicability Domain 0.293 Low confidence Statistical Significance 0.1891 Supporting Reference Compounds 553 E-value 1472.05
Click to view 3D structure	Histone deacetylase 2	Q92769	Humans	Predicted (SEA)	Prediction Confidence Score 0.26 Applicability Domain 0.293 Low confidence Statistical Significance 0.1207 Supporting Reference Compounds 307 E-value 939.951
Click to view 3D structure	Pyruvate carboxylase	A0A0H3JRU9	Staphylococcus aureus (strain Mu50 / ATCC 700699)	Predicted (SEA)	Prediction Confidence Score 0.26 Applicability Domain 0.26 Low confidence Statistical Significance 0.0016 Supporting Reference Compounds 1 E-value 12.4559
Click to view 3D structure	Nuclear receptor subfamily 1 group I member 2	O75469	Humans	Predicted (SEA)	Prediction Confidence Score 0.26 Applicability Domain 0.522 Statistical Significance 0.0181 Supporting Reference Compounds 146 E-value 140.829
Click to view 3D structure	Luciferin 4-monooxygenase	P08659	Photinus pyralis	Predicted (SEA)	Prediction Confidence Score 0.255 Applicability Domain 0.389 Statistical Significance 0.0514 Supporting Reference Compounds 114 E-value 399.834
Click to view 3D structure	DNA damage-inducible transcript 3 protein	P35639	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.254 Applicability Domain 0.31 Statistical Significance 0.0666 Supporting Reference Compounds 226 E-value 518.398
Click to view 3D structure	X-box-binding protein 1	P17861	Humans	Predicted (SEA)	Prediction Confidence Score 0.254 Applicability Domain 0.31 Statistical Significance 0.0666 Supporting Reference Compounds 227 E-value 518.554