3H-Pyrazol-3-one, 4,4'-[(3,3'-dichloro[1,1'-biphenyl]-4,4'-diyl)bis(azo)]bis[2,4-dihydro-5-methyl-2-(4-methylphenyl)- (CHEM010427)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 03:22:21 UTC
Update Date2016-11-09 01:14:11 UTC
Accession NumberCHEM010427
Identification
Common Name3H-Pyrazol-3-one, 4,4'-[(3,3'-dichloro[1,1'-biphenyl]-4,4'-diyl)bis(azo)]bis[2,4-dihydro-5-methyl-2-(4-methylphenyl)-
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • HPV EPA Chemicals
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Irgalite orange F2gMeSH
Chemical FormulaC34H28Cl2N8O2
Average Molecular Mass651.550 g/mol
Monoisotopic Mass650.171 g/mol
CAS Registry Number15793-73-4
IUPAC Name4-[2-(3,3'-dichloro-4'-{2-[3-methyl-1-(4-methylphenyl)-5-oxo-4,5-dihydro-1H-pyrazol-4-yl]diazen-1-yl}-[1,1'-biphenyl]-4-yl)diazen-1-yl]-3-methyl-1-(4-methylphenyl)-4,5-dihydro-1H-pyrazol-5-one
Traditional Name4-[2-(3,3'-dichloro-4'-{2-[3-methyl-1-(4-methylphenyl)-5-oxo-4H-pyrazol-4-yl]diazen-1-yl}-[1,1'-biphenyl]-4-yl)diazen-1-yl]-5-methyl-2-(4-methylphenyl)-4H-pyrazol-3-one
SMILESCC1=NN(C(=O)C1N=NC1=C(Cl)C=C(C=C1)C1=CC(Cl)=C(C=C1)N=NC1C(C)=NN(C1=O)C1=CC=C(C)C=C1)C1=CC=C(C)C=C1
InChI IdentifierInChI=1S/C34H28Cl2N8O2/c1-19-5-11-25(12-6-19)43-33(45)31(21(3)41-43)39-37-29-15-9-23(17-27(29)35)24-10-16-30(28(36)18-24)38-40-32-22(4)42-44(34(32)46)26-13-7-20(2)8-14-26/h5-18,31-32H,1-4H3
InChI KeyUIBAAMBCJDNDSQ-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
  • Alpha-amino acid or derivatives
  • Chlorobenzene
  • Halobenzene
  • Toluene
  • Aryl chloride
  • Aryl halide
  • Pyrazolinone
  • Pyrazoline
  • Azo compound
  • Carboxylic acid derivative
  • Azacycle
  • Organoheterocyclic compound
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Organohalogen compound
  • Organopnictogen compound
  • Organic nitrogen compound
  • Organic oxygen compound
  • Carbonyl group
  • Organochloride
  • Organonitrogen compound
  • Organooxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • 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 Solubility0.0019 g/LALOGPS
logP7.35ALOGPS
logP9.14ChemAxon
logS-5.5ALOGPS
pKa (Strongest Acidic)12.23ChemAxon
pKa (Strongest Basic)-0.97ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area114.78 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity181.08 m³·mol⁻¹ChemAxon
Polarizability70.83 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, Positivesplash10-0udi-0010209000-9441177101718dde0d13Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-5643519000-c8936703c8ddf2b075d2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9511100000-76c668c3ba44eedb620dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0110209000-3d6a604255b594b3908dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-4730439000-a6056a850f32876f96e1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-6930550000-858d1e416568398834efSpectrum
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 ID85908
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available