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

• ChemBase ID: 266471
• Molecular Formular: C14H10ClF3N2O2
• Molecular Mass: 330.6896096
• Monoisotopic Mass: 330.03828991
• SMILES: n1(nc(c2c1CCC2)C(=O)O)c1cc(C(F)(F)F)ccc1Cl
• Canonical SMILES: Clc1ccc(cc1n1nc(c2c1CCC2)C(=O)O)C(F)(F)F
• InChI: InChI=1S/C14H10ClF3N2O2/c15-9-5-4-7(14(16,17)18)6-11(9)20-10-3-1-2-8(10)12(19-20)13(21)22/h4-6H,1-3H2,(H,21,22)
• InChIKey: BOJUOGNLBNUJAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09049995
• PubChem SID: 164322381
• PubChem CID: 16777534

CALCULATED PROPERTIES

• Acid pKa: 3.1467803
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0281234
• LogD (pH = 7.4): 0.9016694
• Log P: 4.3561697
• Molar Refractivity: 74.9951 cm^3
• Polarizability: 27.553543 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 229 - 231°C
• Hydrophobicity(logP): 4.432

Product Information

• Purity: 95%