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

• ChemBase ID: 121653
• Molecular Formular: C13H12N2O2
• Molecular Mass: 228.24658
• Monoisotopic Mass: 228.08987763
• SMILES: c1(n(nc(c1)C1CC1)c1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)c1cc(nn1c1ccccc1)C1CC1
• InChI: InChI=1S/C13H12N2O2/c16-13(17)12-8-11(9-6-7-9)14-15(12)10-4-2-1-3-5-10/h1-5,8-9H,6-7H2,(H,16,17)
• InChIKey: JFQCXXRFZAYTNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclopropyl-1-phenyl-1H-pyrazole-5-carboxylic acid
• IUPAC Traditional name: 5-cyclopropyl-2-phenylpyrazole-3-carboxylic acid
• Synonyms: 3-cyclopropyl-1-phenyl-1H-pyrazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD06378233
• PubChem SID: 162216006
• PubChem CID: 2525984

CALCULATED PROPERTIES

• Acid pKa: 3.447428
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.498971
• LogD (pH = 7.4): -0.8444992
• Log P: 2.5478148
• Molar Refractivity: 63.5441 cm^3
• Polarizability: 24.45192 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 138 - 140°C
• Hydrophobicity(logP): 3.055

Product Information

• Purity: 95%