4-methyl-5-oxo-2,5-dihydro-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 123068
• Molecular Formular: C5H6N2O3
• Molecular Mass: 142.11274
• Monoisotopic Mass: 142.03784206
• SMILES: c1(c(c(=O)[nH][nH]1)C)C(=O)O
• Canonical SMILES: OC(=O)c1[nH][nH]c(=O)c1C
• InChI: InChI=1S/C5H6N2O3/c1-2-3(5(9)10)6-7-4(2)8/h1H3,(H,9,10)(H2,6,7,8)
• InChIKey: QWUJNMFVWICHOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-5-oxo-2,5-dihydro-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 4-methyl-5-oxo-1,2-dihydropyrazole-3-carboxylic acid
• Synonyms: 4-methyl-5-oxo-2,5-dihydro-1H-pyrazole-3-carboxylic acid

Database IDs

• PubChem SID: 162217421
• PubChem CID: 18183472

CALCULATED PROPERTIES

• Acid pKa: 3.0631034
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.7009034
• LogD (pH = 7.4): -4.1288214
• Log P: -0.7836525
• Molar Refractivity: 43.304 cm^3
• Polarizability: 12.019878 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true