1-(2,4-dimethylphenyl)-5-oxo-4,5-dihydro-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 115027
• Molecular Formular: C12H12N2O3
• Molecular Mass: 232.23528
• Monoisotopic Mass: 232.08479225
• SMILES: N1(C(=O)C(C=N1)C(=O)O)c1c(cc(cc1)C)C
• Canonical SMILES: OC(=O)C1C=NN(C1=O)c1ccc(cc1C)C
• InChI: InChI=1S/C12H12N2O3/c1-7-3-4-10(8(2)5-7)14-11(15)9(6-13-14)12(16)17/h3-6,9H,1-2H3,(H,16,17)
• InChIKey: ONBBGDGACSZOOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,4-dimethylphenyl)-5-oxo-4,5-dihydro-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 1-(2,4-dimethylphenyl)-5-oxo-4H-pyrazole-4-carboxylic acid
• Synonyms: 1-(2,4-dimethylphenyl)-5-oxo-4,5-dihydro-1H-pyrazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD16652823
• PubChem SID: 162101116
• PubChem CID: 45496348

CALCULATED PROPERTIES

• Acid pKa: 3.8664339
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.1619157
• LogD (pH = 7.4): -1.4306266
• Log P: 1.7999805
• Molar Refractivity: 61.3901 cm^3
• Polarizability: 22.970259 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.697

Product Information

• Purity: 95+%