1-phenyl-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxylic acid

• ChemBase ID: 252682
• Molecular Formular: C13H12N2O2
• Molecular Mass: 228.24658
• Monoisotopic Mass: 228.08987763
• SMILES: c1(nn(c2c1CCC2)c1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)c1nn(c2c1CCC2)c1ccccc1
• InChI: InChI=1S/C13H12N2O2/c16-13(17)12-10-7-4-8-11(10)15(14-12)9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,16,17)
• InChIKey: GLJYJHLGZYJNJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 96197-36-3
• MDL Number: MFCD08444490
• PubChem SID: 164308592
• PubChem CID: 16227382

CALCULATED PROPERTIES

• Acid pKa: 3.146926
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5463358
• LogD (pH = 7.4): -0.5802058
• Log P: 2.8742769
• Molar Refractivity: 64.2166 cm^3
• Polarizability: 24.3805 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): 2.895

Product Information

• Purity: 95%