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

• ChemBase ID: 256602
• Molecular Formular: C13H11FN2O2
• Molecular Mass: 246.2370432
• Monoisotopic Mass: 246.08045582
• SMILES: n1(nc(c2c1CCC2)C(=O)O)c1c(F)cccc1
• Canonical SMILES: Fc1ccccc1n1nc(c2c1CCC2)C(=O)O
• InChI: InChI=1S/C13H11FN2O2/c14-9-5-1-2-6-11(9)16-10-7-3-4-8(10)12(15-16)13(17)18/h1-2,5-6H,3-4,7H2,(H,17,18)
• InChIKey: FJPKVQQEPGUFCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09046271
• PubChem SID: 164312512
• PubChem CID: 16773904

CALCULATED PROPERTIES

• Acid pKa: 3.1466424
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.68883127
• LogD (pH = 7.4): -0.43753898
• Log P: 3.0169787
• Molar Refractivity: 64.433 cm^3
• Polarizability: 24.090586 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 194 - 196°C
• Hydrophobicity(logP): 3.001

Product Information

• Purity: 95%