1-(4-methylphenyl)-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxylic acid

• ChemBase ID: 255902
• Molecular Formular: C14H14N2O2
• Molecular Mass: 242.27316
• Monoisotopic Mass: 242.1055277
• SMILES: c1(nn(c2c1CCC2)c1ccc(cc1)C)C(=O)O
• Canonical SMILES: Cc1ccc(cc1)n1nc(c2c1CCC2)C(=O)O
• InChI: InChI=1S/C14H14N2O2/c1-9-5-7-10(8-6-9)16-12-4-2-3-11(12)13(15-16)14(17)18/h5-8H,2-4H2,1H3,(H,17,18)
• InChIKey: BPFQULCHXXUGSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methylphenyl)-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxylic acid
• IUPAC Traditional name: 1-(4-methylphenyl)-4H,5H,6H-cyclopenta[c]pyrazole-3-carboxylic acid
• Synonyms: 1-(4-methylphenyl)-1,4,5,6-tetrahydrocyclopenta[c]pyrazole-3-carboxylic acid

Database IDs

• MDL Number: MFCD09050458
• PubChem SID: 164311812
• PubChem CID: 16777987

CALCULATED PROPERTIES

• Acid pKa: 3.146926
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0597571
• LogD (pH = 7.4): -0.06678441
• Log P: 3.3876982
• Molar Refractivity: 69.2578 cm^3
• Polarizability: 26.14216 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 224 - 226°C
• Hydrophobicity(logP): 3.355

Product Information

• Purity: 95%