5-carbamoyl-1-phenyl-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 269912
• Molecular Formular: C11H9N3O3
• Molecular Mass: 231.20746
• Monoisotopic Mass: 231.06439116
• SMILES: c1(n(nc(c1)C(=O)O)c1ccccc1)C(=O)N
• Canonical SMILES: NC(=O)c1cc(nn1c1ccccc1)C(=O)O
• InChI: InChI=1S/C11H9N3O3/c12-10(15)9-6-8(11(16)17)13-14(9)7-4-2-1-3-5-7/h1-6H,(H2,12,15)(H,16,17)
• InChIKey: USQBSCKYDNNCBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-carbamoyl-1-phenyl-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 5-carbamoyl-1-phenylpyrazole-3-carboxylic acid
• Synonyms: 5-carbamoyl-1-phenyl-1H-pyrazole-3-carboxylic acid

Database IDs

• MDL Number: MFCD18483166
• PubChem SID: 164325822
• PubChem CID: 52908173

CALCULATED PROPERTIES

• Acid pKa: 3.1414425
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.4590133
• LogD (pH = 7.4): -2.5820568
• Log P: 0.87313896
• Molar Refractivity: 60.2598 cm^3
• Polarizability: 22.628004 Å^3
• Polar Surface Area: 98.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 269 - 271°C
• Hydrophobicity(logP): 0.804

Product Information

• Purity: 95%