sulfapyrazole (CED0039164)

Record Information

Version

1.0

Creation Date

2016-06-03 10:22:04 UTC

Update Date

2026-08-19 15:29:04 UTC

Accession Number

CHEM042880

Identification

Common Name

sulfapyrazole

Class

Small Molecule

Description

Sulfapyrazole is an organic compound with the formula C16H16N4O2S and an average molecular weight of 328.39 g/mol. Sulfapyrazole belongs to the pyrazoles, a subclass of azoles within the organic compounds. This organoheterocyclic compound is found in or released from two recorded sources: tobacco smoke filters, categorized under household cleaning and consumer products, and antibiotics, categorized under healthcare, pharmaceuticals and veterinary products. Recorded exposure routes for this substance include oral and inhalation.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Sulphapyrazole	Generator
1-Phenyl-3-methyl-5-sulfanilamidopyrazole	MeSH
Sulfamethylphenazole	MeSH
Sulfapyrazole	ChEMBL
Sulphazamet	Generator
4-Amino-N-(3-methyl-1-phenyl-1H-pyrazol-5-yl)benzene-1-sulphonamide	Generator

Chemical Formula

C₁₆H₁₆N₄O₂S

Average Molecular Mass

328.390 g/mol

Monoisotopic Mass

328.099 g/mol

CAS Registry Number

852-19-7

IUPAC Name

4-amino-N-(3-methyl-1-phenyl-1H-pyrazol-5-yl)benzene-1-sulfonamide

Traditional Name

sulfazamet

SMILES

CC1=NN(C(NS(=O)(=O)C2=CC=C(N)C=C2)=C1)C1=CC=CC=C1

InChI Identifier

InChI=1S/C16H16N4O2S/c1-12-11-16(20(18-12)14-5-3-2-4-6-14)19-23(21,22)15-9-7-13(17)8-10-15/h2-11,19H,17H2,1H3

InChI Key

MTERSQYMYBGZTP-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

Aminobenzenesulfonamide
Phenylpyrazole
Benzenesulfonamide
Benzenesulfonyl group
Aniline or substituted anilines
Monocyclic benzene moiety
Benzenoid
Organosulfonic acid amide
Organic sulfonic acid or derivatives
Heteroaromatic compound
Aminosulfonyl compound
Sulfonyl
Organosulfonic acid or derivatives
Azacycle
Amine
Hydrocarbon derivative
Primary amine
Organic oxide
Organosulfur compound
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

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

Not Available

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	0.24 g/L	ALOGPS
logP	2.09	ALOGPS
logP	1.94	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	6.89	ChemAxon
pKa (Strongest Basic)	3.52	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	90.01 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	89.8 m³·mol⁻¹	ChemAxon
Polarizability	33.94 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-01t9-0209000000-4a39c00e0b98543a417a	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-0903000000-620bad0cd2cd19a79872	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03fs-9100000000-3fd49a9f97eb3068d3cc	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-004i-0009000000-9a6eecf8e215c7a96cfe	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-004i-4219000000-6561bf24fe84bd8bdf68	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-9310000000-959101369062f2f0a69d	Not Available	View Spectrum

Toxicity Profile

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Toxicity Values

Toxicity Value	Unit	Value Range	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Reference
2753.0	Log mg/kg	[1500:4900]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
306	Antibiotics	Healthcare, pharmaceuticals & veterinary products	Not Available
569	Tobacco Smoke Filters	Household cleaning & consumer products	Not Available
600	Herbicides And Algicides	Agriculture & land management	Not Available

Pathways

0 pathways

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	Carbonic anhydrase 9	Q16790	Humans	Predicted (SEA)	84.3107
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	113.971
Click to view 3D structure	Carbonic anhydrase 1	P00915	Humans	Predicted (SEA)	112.881
Click to view 3D structure	Cytochrome P450 2C18	P33260	Humans	Predicted (SEA)	0.389246
Click to view 3D structure	Carbonic anhydrase 12	O43570	Humans	Predicted (SEA)	105.641
Click to view 3D structure	Cytochrome P450 2C9	P11712	Humans	Predicted (SEA)	393.061
Click to view 3D structure	Carbonic anhydrase 4	Q95323	Bos taurus	Predicted (SEA)	41.2601
Click to view 3D structure	AGAP002992-PA	Q5TU56	Anopheles gambiae	Predicted (SEA)	13.3901
Click to view 3D structure	Carbonic anhydrase 13	Q9D6N1	Mus musculus	Predicted (SEA)	26.7023
Click to view 3D structure	5-hydroxytryptamine receptor 6	P50406	Humans	Predicted (SEA)	225.996
Click to view 3D structure	Delta carbonic anhydrase	Q5U9J1	Conticribra weissflogii	Predicted (SEA)	21.9535
Click to view 3D structure	Mitogen-activated protein kinase 9	P45984	Humans	Predicted (SEA)	485.623
Click to view 3D structure	Carbonate dehydratase	B2V8E3	Sulfurihydrogenibium sp. (strain YO3AOP1)	Predicted (SEA)	27.1694
Click to view 3D structure	Astrosclerin-3	A6YCJ1	Astrosclera willeyana	Predicted (SEA)	28.8821
Click to view 3D structure	Carbonic anhydrase	O24855	Helicobacter pylori (strain ATCC 700392 / 26695) (Campylobacterpylori)	Predicted (SEA)	28.1814
Click to view 3D structure	Carbonic anhydrase	Q6FTL6	Candida glabrata CBS 138	Predicted (SEA)	42.2721
Click to view 3D structure	Alpha carbonic anhydrase	B5SU02	Stylophora pistillata	Predicted (SEA)	26.2352
Click to view 3D structure	Carbonic anhydrase 2	Q3I4V7	Cryptococcus neoformans	Predicted (SEA)	34.6429
Click to view 3D structure	Carbonic anhydrase 6	P23280	Humans	Predicted (SEA)	67.5731
Click to view 3D structure	Carbonic anhydrase, alpha family	Q31FD6	Thiomicrospira crunogena	Predicted (SEA)	27.1694
Click to view 3D structure	Carbonic anhydrase	Q5AJ71	Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)	Predicted (SEA)	40.6373
Click to view 3D structure	Carbonic anhydrase	C0IX24	Stylophora pistillata	Predicted (SEA)	26.2352
Click to view 3D structure	Beta-carbonic anhydrase 1	P9WPJ7	Mycobacterium tuberculosis	Predicted (SEA)	40.9487
Click to view 3D structure	Carbonic anhydrase 5B, mitochondrial	Q9Y2D0	Humans	Predicted (SEA)	72.7112
Click to view 3D structure	Mitogen-activated protein kinase 14	Q16539	Humans	Predicted (SEA)	480.719