1-(4-methylphenyl)-5-oxo-2,5-dihydro-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 264260
• Molecular Formular: C11H10N2O3
• Molecular Mass: 218.2087
• Monoisotopic Mass: 218.06914219
• SMILES: c1([nH]n(c(=O)c1)c1ccc(cc1)C)C(=O)O
• Canonical SMILES: Cc1ccc(cc1)n1[nH]c(cc1=O)C(=O)O
• InChI: InChI=1S/C11H10N2O3/c1-7-2-4-8(5-3-7)13-10(14)6-9(12-13)11(15)16/h2-6,12H,1H3,(H,15,16)
• InChIKey: UQTYFQPJMSJTOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methylphenyl)-5-oxo-2,5-dihydro-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 1-(4-methylphenyl)-5-oxo-2H-pyrazole-3-carboxylic acid
• Synonyms: 1-(4-methylphenyl)-5-oxo-2,5-dihydro-1H-pyrazole-3-carboxylic acid

Database IDs

• MDL Number: MFCD09754868
• PubChem SID: 164320170
• PubChem CID: 17609320

CALCULATED PROPERTIES

• Acid pKa: 3.1149602
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.6966391
• LogD (pH = 7.4): -0.8636695
• Log P: 1.215853
• Molar Refractivity: 68.6624 cm^3
• Polarizability: 21.37817 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 259 - 261°C
• Hydrophobicity(logP): 1.13

Product Information

• Purity: 95%