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

• ChemBase ID: 124642
• Molecular Formular: C10H8N2O3
• Molecular Mass: 204.18212
• Monoisotopic Mass: 204.05349213
• SMILES: N1(C(=O)C(C=N1)C(=O)O)c1ccccc1
• Canonical SMILES: OC(=O)C1C=NN(C1=O)c1ccccc1
• InChI: InChI=1S/C10H8N2O3/c13-9-8(10(14)15)6-11-12(9)7-4-2-1-3-5-7/h1-6,8H,(H,14,15)
• InChIKey: DWTODFKYFNAIHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162218995
• PubChem CID: 51052039

CALCULATED PROPERTIES

• Acid pKa: 3.5937326
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1282665
• LogD (pH = 7.4): -2.5720773
• Log P: 0.77313775
• Molar Refractivity: 51.3077 cm^3
• Polarizability: 19.461037 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true