4-chloro-5-methyl-2-{2-[3-methyl-5-oxo-1-(3-sulfonatophenyl)-4,5-dihydro-1H-pyrazol-4-yl]diazen-1-yl}benzene-1-sulfonate (CHEM045653)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-06-03 13:33:26 UTC
Update Date2016-11-09 01:23:23 UTC
Accession NumberCHEM045653
Identification
Common Name4-chloro-5-methyl-2-{2-[3-methyl-5-oxo-1-(3-sulfonatophenyl)-4,5-dihydro-1H-pyrazol-4-yl]diazen-1-yl}benzene-1-sulfonate
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
4-Chloro-5-methyl-2-{2-[3-methyl-5-oxo-1-(3-sulfonatophenyl)-4,5-dihydro-1H-pyrazol-4-yl]diazen-1-yl}benzene-1-sulfonic acidGenerator
4-Chloro-5-methyl-2-{2-[3-methyl-5-oxo-1-(3-sulphonatophenyl)-4,5-dihydro-1H-pyrazol-4-yl]diazen-1-yl}benzene-1-sulphonateGenerator
4-Chloro-5-methyl-2-{2-[3-methyl-5-oxo-1-(3-sulphonatophenyl)-4,5-dihydro-1H-pyrazol-4-yl]diazen-1-yl}benzene-1-sulphonic acidGenerator
Chemical FormulaC17H13ClN4O7S2
Average Molecular Mass484.880 g/mol
Monoisotopic Mass483.993 g/mol
CAS Registry NumberNot Available
IUPAC Name4-chloro-5-methyl-2-{2-[3-methyl-5-oxo-1-(3-sulfophenyl)-4,5-dihydro-1H-pyrazol-4-yl]diazen-1-yl}benzene-1-sulfonate
Traditional Name4-chloro-5-methyl-2-{2-[3-methyl-5-oxo-1-(3-sulfophenyl)-4H-pyrazol-4-yl]diazen-1-yl}benzenesulfonate
SMILESCC1=NN(C(=O)C1N=NC1=C(C=C(C)C(Cl)=C1)S([O-])(=O)=O)C1=CC(=CC=C1)S([O-])(=O)=O
InChI IdentifierInChI=1S/C17H15ClN4O7S2/c1-9-6-15(31(27,28)29)14(8-13(9)18)19-20-16-10(2)21-22(17(16)23)11-4-3-5-12(7-11)30(24,25)26/h3-8,16H,1-2H3,(H,24,25,26)(H,27,28,29)/p-2
InChI KeyFLNFGIKCCOPBMZ-UHFFFAOYSA-L
Chemical Taxonomy
Description belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentAlpha amino acids and derivatives
Alternative Parents
Substituents
  • Benzenesulfonate
  • Alpha-amino acid or derivatives
  • Benzenesulfonyl group
  • 1-sulfo,2-unsubstituted aromatic compound
  • Arylsulfonic acid or derivatives
  • Toluene
  • Halobenzene
  • Chlorobenzene
  • Benzenoid
  • Pyrazolinone
  • Monocyclic benzene moiety
  • Aryl halide
  • Aryl chloride
  • Sulfonyl
  • Organosulfonic acid
  • Organosulfonic acid or derivatives
  • Organic sulfonic acid or derivatives
  • Pyrazoline
  • Azo compound
  • Azacycle
  • Organoheterocyclic compound
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organochloride
  • Organohalogen compound
  • Carbonyl group
  • Organic anion
  • 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 Solubility0.017 g/LALOGPS
logP2.16ALOGPS
logP-1.1ChemAxon
logS-4.5ALOGPS
pKa (Strongest Acidic)-3.1ChemAxon
pKa (Strongest Basic)-1.5ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area171.79 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity110 m³·mol⁻¹ChemAxon
Polarizability44.64 ųChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
SpectraNot Available
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 ID20656536
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available