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

• ChemBase ID: 121234
• Molecular Formular: C10H8N2O3
• Molecular Mass: 204.18212
• Monoisotopic Mass: 204.05349213
• SMILES: C1(=NNC(=O)C1c1ccccc1)C(=O)O
• Canonical SMILES: O=C1NN=C(C1c1ccccc1)C(=O)O
• InChI: InChI=1S/C10H8N2O3/c13-9-7(6-4-2-1-3-5-6)8(10(14)15)11-12-9/h1-5,7H,(H,12,13)(H,14,15)
• InChIKey: GPBFDQSZZHMUQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09035092
• PubChem SID: 162215587
• PubChem CID: 23008723

CALCULATED PROPERTIES

• Acid pKa: 2.9872866
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1926992
• LogD (pH = 7.4): -2.1946507
• Log P: 1.2814505
• Molar Refractivity: 51.2826 cm^3
• Polarizability: 19.477493 Å^3
• Polar Surface Area: 78.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.482

Product Information

• Purity: 95%