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

• ChemBase ID: 271953
• Molecular Formular: C15H16N2O2
• Molecular Mass: 256.29974
• Monoisotopic Mass: 256.12117776
• SMILES: c1(nn(c2c1CCC2)c1ccc(cc1)CC)C(=O)O
• Canonical SMILES: CCc1ccc(cc1)n1nc(c2c1CCC2)C(=O)O
• InChI: InChI=1S/C15H16N2O2/c1-2-10-6-8-11(9-7-10)17-13-5-3-4-12(13)14(16-17)15(18)19/h6-9H,2-5H2,1H3,(H,18,19)
• InChIKey: KLAZVKFCHQJCHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09044876
• PubChem SID: 164327863
• PubChem CID: 16772554

CALCULATED PROPERTIES

• Acid pKa: 3.146926
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5043257
• LogD (pH = 7.4): 0.37778425
• Log P: 3.8322668
• Molar Refractivity: 73.8588 cm^3
• Polarizability: 27.982347 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 183 - 185°C
• Hydrophobicity(logP): 3.781

Product Information

• Purity: 95%