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

• ChemBase ID: 123178
• Molecular Formular: C10H8N2O3
• Molecular Mass: 204.18212
• Monoisotopic Mass: 204.05349213
• SMILES: c1(c(c(=O)[nH][nH]1)c1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)c1[nH][nH]c(=O)c1c1ccccc1
• InChI: InChI=1S/C10H8N2O3/c13-9-7(6-4-2-1-3-5-6)8(10(14)15)11-12-9/h1-5H,(H,14,15)(H2,11,12,13)
• InChIKey: XFJKNSKUUNJAIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162217531
• PubChem CID: 12331981

CALCULATED PROPERTIES

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 2.4179077
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.9365795
• LogD (pH = 7.4): -3.3311336
• Log P: 0.48888484
• Molar Refractivity: 63.399 cm^3
• Polarizability: 19.698158 Å^3
• Polar Surface Area: 78.43 Å^2