4-(4-(3-(4-dimethylaminophenyl)prop-2-enylidene)-3-methyl-5-oxo-2-pyrazolin-1-yl)benzenesulfonic acid (CHEM044785)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-06-03 12:34:15 UTC
Update Date2016-11-09 01:23:13 UTC
Accession NumberCHEM044785
Identification
Common Name4-(4-(3-(4-dimethylaminophenyl)prop-2-enylidene)-3-methyl-5-oxo-2-pyrazolin-1-yl)benzenesulfonic acid
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
4-[(4Z)-4-[(2E)-3-[4-(Dimethylamino)phenyl]prop-2-en-1-ylidene]-3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl]benzene-1-sulfonateGenerator
4-[(4Z)-4-[(2E)-3-[4-(Dimethylamino)phenyl]prop-2-en-1-ylidene]-3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl]benzene-1-sulphonateGenerator
4-[(4Z)-4-[(2E)-3-[4-(Dimethylamino)phenyl]prop-2-en-1-ylidene]-3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl]benzene-1-sulphonic acidGenerator
Chemical FormulaC21H21N3O4S
Average Molecular Mass411.480 g/mol
Monoisotopic Mass411.125 g/mol
CAS Registry NumberNot Available
IUPAC Name4-[(4Z)-4-[(2E)-3-[4-(dimethylamino)phenyl]prop-2-en-1-ylidene]-3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl]benzene-1-sulfonic acid
Traditional Name4-[(4Z)-4-[(2E)-3-[4-(dimethylamino)phenyl]prop-2-en-1-ylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonic acid
SMILES[H]\C(\C(\[H])=C1\C(C)=NN(C1=O)C1=CC=C(C=C1)S(O)(=O)=O)=C(\[H])C1=CC=C(C=C1)N(C)C
InChI IdentifierInChI=1S/C21H21N3O4S/c1-15-20(6-4-5-16-7-9-17(10-8-16)23(2)3)21(25)24(22-15)18-11-13-19(14-12-18)29(26,27)28/h4-14H,1-3H3,(H,26,27,28)/b5-4+,20-6-
InChI KeyIUBTULPNWIVGIG-ZZLIIEFLSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as benzenesulfonic acids and derivatives. These are organic compounds containing a sulfonic acid or a derivative thereof that is linked to a benzene ring.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzenesulfonic acids and derivatives
Direct ParentBenzenesulfonic acids and derivatives
Alternative Parents
Substituents
  • Benzenesulfonate
  • Benzenesulfonyl group
  • 1-sulfo,2-unsubstituted aromatic compound
  • Arylsulfonic acid or derivatives
  • Aniline or substituted anilines
  • Dialkylarylamine
  • Tertiary aliphatic/aromatic amine
  • Styrene
  • Pyrazolinone
  • Sulfonyl
  • Organosulfonic acid
  • Organosulfonic acid or derivatives
  • Organic sulfonic acid or derivatives
  • Pyrazoline
  • Tertiary amine
  • Amino acid or derivatives
  • Azacycle
  • Organoheterocyclic compound
  • Carboxylic acid derivative
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Amine
  • 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
logP1.97ALOGPS
logP2.34ChemAxon
logS-4.4ALOGPS
pKa (Strongest Acidic)-2.4ChemAxon
pKa (Strongest Basic)4.82ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area90.28 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity115.01 m³·mol⁻¹ChemAxon
Polarizability44.34 ųChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0114900000-ec02fcf778a06052566fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-07f0-0967200000-0ad036a876b3742e4ac4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0229-5910000000-96eff4063b6a3f7de0f4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0010900000-eb3d6d58f73ac431f2cbSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-1192200000-035fdbfff7d15dc86441Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-9580000000-80fc43a07552eb911bf2Spectrum
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 ID6913743
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available