1-(2-methylphenyl)-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxylic acid

• ChemBase ID: 264509
• Molecular Formular: C14H14N2O2
• Molecular Mass: 242.27316
• Monoisotopic Mass: 242.1055277
• SMILES: n1(nc(c2c1CCC2)C(=O)O)c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1n1nc(c2c1CCC2)C(=O)O
• InChI: InChI=1S/C14H14N2O2/c1-9-5-2-3-7-11(9)16-12-8-4-6-10(12)13(15-16)14(17)18/h2-3,5,7H,4,6,8H2,1H3,(H,17,18)
• InChIKey: BSUHAOPZKGYUIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methylphenyl)-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxylic acid
• IUPAC Traditional name: 1-(2-methylphenyl)-4H,5H,6H-cyclopenta[c]pyrazole-3-carboxylic acid
• Synonyms: 1-(2-methylphenyl)-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxylic acid

Database IDs

• MDL Number: MFCD11551024
• PubChem SID: 164320419
• PubChem CID: 43363492

CALCULATED PROPERTIES

• Acid pKa: 3.1468997
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0597382
• LogD (pH = 7.4): -0.06678764
• Log P: 3.3876982
• Molar Refractivity: 69.2578 cm^3
• Polarizability: 26.143524 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 205 - 207°C
• Hydrophobicity(logP): 3.252

Product Information

• Purity: 95%