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

• ChemBase ID: 114869
• Molecular Formular: C10H8N2O3
• Molecular Mass: 204.18212
• Monoisotopic Mass: 204.05349213
• SMILES: c1([nH]n(c(=O)c1)c1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)c1[nH]n(c(=O)c1)c1ccccc1
• InChI: InChI=1S/C10H8N2O3/c13-9-6-8(10(14)15)11-12(9)7-4-2-1-3-5-7/h1-6,11H,(H,14,15)
• InChIKey: SIVDWYOIVRKZPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 49597-17-3
• MDL Number: MFCD02929824
• PubChem SID: 162099698
• PubChem CID: 9167391

CALCULATED PROPERTIES

• Acid pKa: 3.001479
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3151519
• LogD (pH = 7.4): -1.4790888
• Log P: 0.70243156
• Molar Refractivity: 63.6212 cm^3
• Polarizability: 19.623875 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 256 - 258°C
• Partition Coefficient: 1.295
• Hydrophobicity(logP): 0.631

Product Information

• Purity: 95%; 95+%