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

• ChemBase ID: 271282
• Molecular Formular: C4H4N2O3
• Molecular Mass: 128.08616
• Monoisotopic Mass: 128.022192
• SMILES: C1(=NNC(=O)C1)C(=O)O
• Canonical SMILES: O=C1NN=C(C1)C(=O)O
• InChI: InChI=1S/C4H4N2O3/c7-3-1-2(4(8)9)5-6-3/h1H2,(H,6,7)(H,8,9)
• InChIKey: YKJJEZSCAQDLOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11100077
• PubChem SID: 164327192
• PubChem CID: 117046

CALCULATED PROPERTIES

• Acid pKa: 2.6211762
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.1871192
• LogD (pH = 7.4): -3.9010367
• Log P: -0.39533973
• Molar Refractivity: 26.6131 cm^3
• Polarizability: 10.082328 Å^3
• Polar Surface Area: 78.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.276

Product Information

• Purity: 95%