5-cyclopropyl-1-phenyl-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 254946
• Molecular Formular: C13H12N2O2
• Molecular Mass: 228.24658
• Monoisotopic Mass: 228.08987763
• SMILES: c1(c(n(nc1)c1ccccc1)C1CC1)C(=O)O
• Canonical SMILES: OC(=O)c1cnn(c1C1CC1)c1ccccc1
• InChI: InChI=1S/C13H12N2O2/c16-13(17)11-8-14-15(12(11)9-6-7-9)10-4-2-1-3-5-10/h1-5,8-9H,6-7H2,(H,16,17)
• InChIKey: GOFLYUKBUGVGJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-cyclopropyl-1-phenyl-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 5-cyclopropyl-1-phenylpyrazole-4-carboxylic acid
• Synonyms: 5-cyclopropyl-1-phenyl-1H-pyrazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD09863440
• PubChem SID: 164310856
• PubChem CID: 22267908

CALCULATED PROPERTIES

• Acid pKa: 3.433245
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.2772725
• LogD (pH = 7.4): -1.0562057
• Log P: 2.339978
• Molar Refractivity: 64.019 cm^3
• Polarizability: 24.451538 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 173 - 175°C
• Hydrophobicity(logP): 1.955

Product Information

• Purity: 95%