4-(4,4-dimethyl-3-oxo-pyrazolidin-1-yl)-benzoic acid (CHEM044882)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-06-03 12:39:22 UTC
Update Date2016-11-09 01:23:14 UTC
Accession NumberCHEM044882
Identification
Common Name4-(4,4-dimethyl-3-oxo-pyrazolidin-1-yl)-benzoic acid
ClassSmall Molecule
Description
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
4-(3-Hydroxy-4,4-dimethyl-4,5-dihydro-1H-pyrazol-1-yl)benzoateGenerator
Chemical FormulaC12H14N2O3
Average Molecular Mass234.255 g/mol
Monoisotopic Mass234.100 g/mol
CAS Registry Number107144-30-9
IUPAC Name4-(3-hydroxy-4,4-dimethyl-4,5-dihydro-1H-pyrazol-1-yl)benzoic acid
Traditional Name4-(3-hydroxy-4,4-dimethyl-5H-pyrazol-1-yl)benzoic acid
SMILESCC1(C)CN(N=C1O)C1=CC=C(C=C1)C(O)=O
InChI IdentifierInChI=1S/C12H14N2O3/c1-12(2)7-14(13-11(12)17)9-5-3-8(4-6-9)10(15)16/h3-6H,7H2,1-2H3,(H,13,17)(H,15,16)
InChI KeyRZSMYBKVQYILRO-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as benzoic acids. These are organic Compounds containing a benzene ring which bears at least one carboxyl group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoic acids and derivatives
Direct ParentBenzoic acids
Alternative Parents
Substituents
  • Benzoic acid
  • Benzoyl
  • Pyrazolidinone
  • Pyrazolidine
  • Carboxylic acid hydrazide
  • Carboxylic acid derivative
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Organoheterocyclic compound
  • Azacycle
  • Organonitrogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Organopnictogen compound
  • Organooxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Carbonyl group
  • 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 Solubility0.62 g/LALOGPS
logP1.4ALOGPS
logP2.63ChemAxon
logS-2.6ALOGPS
pKa (Strongest Acidic)4.36ChemAxon
pKa (Strongest Basic)2.43ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area73.13 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity72.95 m³·mol⁻¹ChemAxon
Polarizability24.46 ųChemAxon
Number of Rings2ChemAxon
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, Positivesplash10-00kr-0290000000-f3deab6ba98e33079a10Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-9110000000-2c33b5bed309a46a9a96Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9600000000-cfef19c7cf631d36f1bcSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0390000000-aa402d5c3907986e7249Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-2920000000-cdd0cdd56027fbe07e10Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0005-4900000000-f43fb3e08439dc557c51Spectrum
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 ID15374885
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available