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

• ChemBase ID: 252835
• Molecular Formular: C13H11FN2O2
• Molecular Mass: 246.2370432
• Monoisotopic Mass: 246.08045582
• SMILES: c1(nn(c2c1CCC2)c1ccc(cc1)F)C(=O)O
• Canonical SMILES: Fc1ccc(cc1)n1nc(c2c1CCC2)C(=O)O
• InChI: InChI=1S/C13H11FN2O2/c14-8-4-6-9(7-5-8)16-11-3-1-2-10(11)12(15-16)13(17)18/h4-7H,1-3H2,(H,17,18)
• InChIKey: YOUOTTVHRHEWFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08691173
• PubChem SID: 164308745
• PubChem CID: 14576147

CALCULATED PROPERTIES

• Acid pKa: 3.1469257
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.68903756
• LogD (pH = 7.4): -0.4375039
• Log P: 3.0169787
• Molar Refractivity: 64.433 cm^3
• Polarizability: 24.08323 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 202 - 204°C
• Hydrophobicity(logP): 3.062

Product Information

• Purity: 95%