Amines, C10-14-branched and linear alkyl, bis[2,4-dihydro-4-[2-(2-hydroxy-4-nitrophenyl)diazenyl]-5-methyl-2-phenyl-3H-pyrazol-3-onato(2-)]chromate(1-) (CED0077500)

Record Information
Version1.0
Creation Date2016-05-19 04:47:42 UTC
Update Date2026-08-22 12:52:00 UTC
Accession NumberCHEM015292
Identification
Common NameAmines, C10-14-branched and linear alkyl, bis[2,4-dihydro-4-[2-(2-hydroxy-4-nitrophenyl)diazenyl]-5-methyl-2-phenyl-3H-pyrazol-3-onato(2-)]chromate(1-)
ClassSmall Molecule
Description
Amines, C10-14-branched and linear alkyl, bis[2,4-dihydro-4-[2-(2-hydroxy-4-nitrophenyl)diazenyl]-5-methyl-2-phenyl-3H-pyrazol-3-onato(2-)]chromate(1-) belongs to the pyrazoles, a subclass of azoles within the organic compounds. This compound has a formula of C3H4N2 and an average molecular weight of 68.08 g/mol. In industrial applications, it is utilized as a dye and as processing aids not otherwise specified. The substance is found in or released from 27 recorded sources. Within electrical and electronic equipment, it is associated with antennas, auxiliary devices, cores yokes or armatures, electric hearing aids, and conductors or conductive bodies characterised by the conductive materials. Its presence is recorded in household cleaning and consumer products, including soap detergents, soap dispensers, bleaching agents, cigar cigarettes, and perfumes within detergents and soaps. In the context of food, food processing, and cookware, it is linked to processing meats, fermentation processes for beer, the preparation of malt, and the preparation of wine or sparkling wine. Additionally, it is found in drinking water and water supply, as well as building and construction materials such as floors and tents or canopies. The recorded exposure route for this compound is oral. It is known to interact with three protein targets: alcohol dehydrogenase 1C (ADH1C), estrogen receptor (ESR1), and estrogen receptor beta (ESR2).
Contaminant TypeNot Available
Chemical Structure
Synonyms
ValueSource
1,2-DiazoleChEBI
1H-PyrazolChEBI
HpzChEBI
PyrazoleChEBI
Chemical FormulaC3H4N2
Average Molecular Mass68.077 g/mol
Monoisotopic Mass68.037 g/mol
CAS Registry Number85029-57-8
IUPAC Name1H-pyrazole
Traditional Namepyrazole
SMILESN1C=CC=N1
InChI IdentifierInChI=1S/C3H4N2/c1-2-4-5-3-1/h1-3H,(H,4,5)
InChI KeyWTKZEGDFNFYCGP-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as pyrazoles. Pyrazoles are compounds containing a pyrazole ring, which is a five-member aromatic ring with two nitrogen atoms (at positions 1 and 2) and three carbon atoms.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassAzoles
Sub ClassPyrazoles
Direct ParentPyrazoles
Alternative Parents
Substituents
  • Heteroaromatic compound
  • Pyrazole
  • Azacycle
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Organoleptic EffectsNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility484 g/LALOGPS
logP0.03ALOGPS
logP0.28ChemAxon
logS0.85ALOGPS
pKa (Strongest Acidic)14.63ChemAxon
pKa (Strongest Basic)2.17ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area28.68 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity19.75 m³·mol⁻¹ChemAxon
Polarizability6.53 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
GC-MSGC-MS Spectrumsplash10-014i-9000000000-03dde37200161cc06070Not AvailableView Spectrum
Predicted GC-MSPredicted GC-MS Spectrumsplash10-014i-9000000000-e1151ce487e26e2ad141Not AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-014i-9000000000-9d08894316d5ce106c11Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-014i-9000000000-92ae6ff18aac18bb8a50Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-014i-9000000000-7a2e98c949b0eae8ed54Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-014i-9000000000-673a0be6cad455f6afacNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-014l-9000000000-705163176a0f36a359cfNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-014i-9000000000-0b1bce58fb1f7bcc7093Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-014i-9000000000-faf9936577952b1544edNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-9000000000-235f11989a3719abe436Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0udl-9000000000-ee00d0166c30f70f54ddNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-014i-9000000000-94c681a3002b4b15cedbNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-9000000000-344fdcb8c9982552d3efNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0uy3-9000000000-b6ea38165d0a9cd0ff9eNot AvailableView Spectrum
Toxicity Profile
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Toxicity Values
Toxicity ValueUnitValue RangeOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalReference
232.0Log mg/kg[130:410]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
10InsecticidesAgriculture & land managementNot Available
115Drinking waterDrinking water & water supplyNot Available
497FloorsBuilding & ConstructionNot Available
503Tents Or CanopiesBuilding & ConstructionNot Available
506AntennasElectrical & Electronic EquipmentNot Available
507Auxiliary DevicesElectrical & Electronic EquipmentNot Available
511Conductors Or Conductive Bodies Characterised By The Conductive MaterialsElectrical & Electronic EquipmentNot Available
513Cores Yokes Or ArmaturesElectrical & Electronic EquipmentNot Available
516Electric Hearing AidsElectrical & Electronic EquipmentNot Available
519ElectrodesElectrical & Electronic EquipmentNot Available
521Fixed Capacitors And Their ManufactureElectrical & Electronic EquipmentNot Available
524Hybrid CapacitorsElectrical & Electronic EquipmentNot Available
525Line Transmission SystemsElectrical & Electronic EquipmentNot Available
530Radio Transmission SystemsElectrical & Electronic EquipmentNot Available
534Still Video CamerasElectrical & Electronic EquipmentNot Available
535Superconducting Magnets And Superconducting CoilsElectrical & Electronic EquipmentNot Available
537Television SystemsElectrical & Electronic EquipmentNot Available
538Thin Magnetic FilmsElectrical & Electronic EquipmentNot Available
544Fermentation Processes For BeerFood, food processing & cookwareNot Available
545Food PreservationFood, food processing & cookwareNot Available
547Preparation Of MaltFood, food processing & cookwareNot Available
549Preparation Of Wine Or Sparkling WineFood, food processing & cookwareNot Available
552Processing MeatsFood, food processing & cookwareNot Available
555Bleaching AgentsHousehold cleaning & consumer productsNot Available
556Cigar CigarettesHousehold cleaning & consumer productsNot Available
561Perfumes Within Detergents And SoapsHousehold cleaning & consumer productsNot Available
563Soap DetergentsHousehold cleaning & consumer productsNot Available
564Soap DispensersHousehold cleaning & consumer productsNot Available
580Manufacture Preparation Of Tobacco ProductsIndustrial manufacturing & chemical processingNot Available
581Paper Making MachinesIndustrial manufacturing & chemical processingNot Available
583Anchoring EquipmentMarine, shipping & aquacultureNot Available
596AcaricidesAgriculture & land managementNot Available
600Herbicides And AlgicidesAgriculture & land managementNot Available
602MolluscicidesAgriculture & land managementNot Available
603NematocidesAgriculture & land managementNot Available
604Pest AttractantsAgriculture & land managementNot Available
605Pest RepellantsAgriculture & land managementNot Available
606Plant Growth RegulatorsAgriculture & land managementNot Available
607Rodenticides(1)Agriculture & land managementNot Available
608RodenticidesAgriculture & land managementNot Available
609AftershavePersonal care & cosmeticsNot Available
610Aftersun ProductsPersonal care & cosmeticsNot Available
611Anti Perspirants Or Body DeoderantsPersonal care & cosmeticsNot Available
613DepilatoriesPersonal care & cosmeticsNot Available
614Essential Oils Or PerfumesPersonal care & cosmeticsNot Available
615Eye Makeup ProductsPersonal care & cosmeticsNot Available
617Lip Care ProductsPersonal care & cosmeticsNot Available
618Lip Makeup ProductsPersonal care & cosmeticsNot Available
619Manicure PedicurePersonal care & cosmeticsNot Available
631Anthraquinone DyesTextiles, leather & furnishingsNot Available
632ApparelTextiles, leather & furnishingsNot Available
633Azo DyesTextiles, leather & furnishingsNot Available
638Decorating TextilesTextiles, leather & furnishingsNot Available
642FootwearTextiles, leather & furnishingsNot Available
648Nitro DyesTextiles, leather & furnishingsNot Available
650Purses Luggage Hand BagsTextiles, leather & furnishingsNot Available
652RopesTextiles, leather & furnishingsNot Available
657Surface Finishing Of LeatherTextiles, leather & furnishingsNot Available
659Transfer PrintingTextiles, leather & furnishingsNot Available
662Yarns Or ThreadsTextiles, leather & furnishingsNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Inhibitor of nuclear factor kappa-B kinase subunit beta structureClick to view 3D structureInhibitor of nuclear factor kappa-B kinase subunit betaO14920HumansPredicted (SEA)7415.92
Nischarin structureClick to view 3D structureNischarinQ9Y2I1HumansPredicted (SEA)2238.79
Dual specificity tyrosine-phosphorylation-regulated kinase 1A structureClick to view 3D structureDual specificity tyrosine-phosphorylation-regulated kinase 1AQ13627HumansPredicted (SEA)7575.9
Ribosomal protein S6 kinase alpha-3 structureClick to view 3D structureRibosomal protein S6 kinase alpha-3P51812HumansPredicted (SEA)7570.14
cAMP-dependent protein kinase catalytic subunit alpha structureClick to view 3D structurecAMP-dependent protein kinase catalytic subunit alphaP17612HumansPredicted (SEA)7611.79
Aurora kinase A structureClick to view 3D structureAurora kinase AO14965HumansPredicted (SEA)7616.22
Cyclin-dependent kinase 5 structureClick to view 3D structureCyclin-dependent kinase 5Q00535HumansPredicted (SEA)7622.06
Cytochrome P450 3A4 structureClick to view 3D structureCytochrome P450 3A4P08684HumansPredicted (SEA)7757.83
Aurora kinase B structureClick to view 3D structureAurora kinase BQ96GD4HumansPredicted (SEA)7643.86
Fibroblast growth factor receptor 1 structureClick to view 3D structureFibroblast growth factor receptor 1P11362HumansPredicted (SEA)7651.49
Glycogen synthase kinase-3 beta structureClick to view 3D structureGlycogen synthase kinase-3 betaP49841HumansPredicted (SEA)7695.24
RAC-alpha serine/threonine-protein kinase structureClick to view 3D structureRAC-alpha serine/threonine-protein kinaseP31749HumansPredicted (SEA)7693.53
Ribosomal protein S6 kinase beta-1 structureClick to view 3D structureRibosomal protein S6 kinase beta-1P23443HumansPredicted (SEA)7632.88
Mitogen-activated protein kinase 8 structureClick to view 3D structureMitogen-activated protein kinase 8P45983HumansPredicted (SEA)7648.92
Protein kinase C delta type structureClick to view 3D structureProtein kinase C delta typeQ05655HumansPredicted (SEA)7658.88
Click to view 3D structureSerine/threonine-protein kinase MRCK alphaQ5VT25HumansPredicted (SEA)7599.25
MAP/microtubule affinity-regulating kinase 3 structureClick to view 3D structureMAP/microtubule affinity-regulating kinase 3P27448HumansPredicted (SEA)7619.8
Cyclin-dependent kinase 1 structureClick to view 3D structureCyclin-dependent kinase 1P06493HumansPredicted (SEA)7627.28
Serine/threonine-protein kinase MARK2 structureClick to view 3D structureSerine/threonine-protein kinase MARK2Q7KZI7HumansPredicted (SEA)7596.6
Vascular endothelial growth factor receptor 2 structureClick to view 3D structureVascular endothelial growth factor receptor 2P35968HumansPredicted (SEA)7714.08
Rho-associated protein kinase 1 structureClick to view 3D structureRho-associated protein kinase 1Q13464HumansPredicted (SEA)7665.42
3-phosphoinositide-dependent protein kinase 1 structureClick to view 3D structure3-phosphoinositide-dependent protein kinase 1O15530HumansPredicted (SEA)7622.29
Click to view 3D structureTyrosine-protein kinase BlkP51451HumansPredicted (SEA)7614.98
RAC-gamma serine/threonine-protein kinase structureClick to view 3D structureRAC-gamma serine/threonine-protein kinaseQ9Y243HumansPredicted (SEA)7660.36
Macrophage colony-stimulating factor 1 receptor structureClick to view 3D structureMacrophage colony-stimulating factor 1 receptorP07333HumansPredicted (SEA)7640.59
Concentrations
Not Available
External Links
DrugBank IDDB02757
HMDB IDHMDB0256947
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDC00057519
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkPyrazole
Chemspider ID1019
ChEBI ID17241
PubChem Compound IDNot Available
Kegg Compound IDC00481
YMDB IDNot Available
ECMDB IDECMDB21569
References
Synthesis ReferenceNot Available
MSDSNot Available
General References