1H-Pyrazole-3-carboxylic acid, 4,4'-[(3,3'-dichloro[1,1'-biphenyl]-4,4'-diyl)bis(azo)]bis[4,5-dihydro-5-oxo-1-phenyl-, diethyl ester (CHEM013240)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 04:10:27 UTC
Update Date2016-11-09 01:14:44 UTC
Accession NumberCHEM013240
Identification
Common Name1H-Pyrazole-3-carboxylic acid, 4,4'-[(3,3'-dichloro[1,1'-biphenyl]-4,4'-diyl)bis(azo)]bis[4,5-dihydro-5-oxo-1-phenyl-, diethyl ester
ClassSmall Molecule
Description
Contaminant Sources
  • HPV EPA Chemicals
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC36H28Cl2N8O6
Average Molecular Mass739.570 g/mol
Monoisotopic Mass738.151 g/mol
CAS Registry Number6358-87-8
IUPAC Nameethyl 4-[2-(3,3'-dichloro-4'-{2-[3-(ethoxycarbonyl)-5-oxo-1-phenyl-4,5-dihydro-1H-pyrazol-4-yl]diazen-1-yl}-[1,1'-biphenyl]-4-yl)diazen-1-yl]-5-oxo-1-phenyl-4,5-dihydro-1H-pyrazole-3-carboxylate
Traditional Nameethyl 4-[2-(3,3'-dichloro-4'-{2-[3-(ethoxycarbonyl)-5-oxo-1-phenyl-4H-pyrazol-4-yl]diazen-1-yl}-[1,1'-biphenyl]-4-yl)diazen-1-yl]-5-oxo-1-phenyl-4H-pyrazole-3-carboxylate
SMILESCCOC(=O)C1=NN(C(=O)C1N=NC1=C(Cl)C=C(C=C1)C1=CC(Cl)=C(C=C1)N=NC1C(=O)N(N=C1C(=O)OCC)C1=CC=CC=C1)C1=CC=CC=C1
InChI IdentifierInChI=1S/C36H28Cl2N8O6/c1-3-51-35(49)31-29(33(47)45(43-31)23-11-7-5-8-12-23)41-39-27-17-15-21(19-25(27)37)22-16-18-28(26(38)20-22)40-42-30-32(36(50)52-4-2)44-46(34(30)48)24-13-9-6-10-14-24/h5-20,29-30H,3-4H2,1-2H3
InChI KeyPLYDMIIYRWUYBP-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as 3,3'-disubstituted benzidines. These are organic compounds containing a benzidine skeleton, which is substituted only at the 3- and 3'-positions.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBiphenyls and derivatives
Direct Parent3,3'-disubstituted benzidines
Alternative Parents
Substituents
  • 3,3'-disubstituted benzidine
  • Polychlorinated biphenyl
  • Chlorinated biphenyl
  • Phenylpyrazole
  • Alpha-amino acid or derivatives
  • Chlorobenzene
  • Halobenzene
  • Aryl chloride
  • Aryl halide
  • Dicarboxylic acid or derivatives
  • Pyrazolinone
  • Pyrazoline
  • Azo compound
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Azacycle
  • Organoheterocyclic compound
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Organopnictogen compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organic nitrogen compound
  • Carbonyl group
  • Organic oxide
  • Organohalogen compound
  • Organochloride
  • Organonitrogen compound
  • Organooxygen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.0012 g/LALOGPS
logP6.6ALOGPS
logP9.51ChemAxon
logS-5.8ALOGPS
pKa (Strongest Acidic)8.88ChemAxon
pKa (Strongest Basic)-1.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area167.38 ŲChemAxon
Rotatable Bond Count13ChemAxon
Refractivity193.62 m³·mol⁻¹ChemAxon
Polarizability76.53 ųChemAxon
Number of Rings6ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0040231900-91de597800bfa30c2b34Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-0142197100-8d0daf9c595d719493f3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fba-8591010000-a0d9f6ef036f8aff4d56Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0007-1090503300-b7afcf517e44dd409562Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000e-9660338500-48ce54bac729a6da4176Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014r-4613920000-09efde8be31c935e9b02Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID95076
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available