2-[3-(trifluoromethyl)-1H,4H,5H,6H-cyclopenta[c]pyrazol-1-yl]butanoic acid

• ChemBase ID: 283863
• Molecular Formular: C11H13F3N2O2
• Molecular Mass: 262.2283296
• Monoisotopic Mass: 262.09291233
• SMILES: n1(nc(c2c1CCC2)C(F)(F)F)C(C(=O)O)CC
• Canonical SMILES: CCC(n1nc(c2c1CCC2)C(F)(F)F)C(=O)O
• InChI: InChI=1S/C11H13F3N2O2/c1-2-7(10(17)18)16-8-5-3-4-6(8)9(15-16)11(12,13)14/h7H,2-5H2,1H3,(H,17,18)
• InChIKey: XQVVJBMGDGMJQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(trifluoromethyl)-1H,4H,5H,6H-cyclopenta[c]pyrazol-1-yl]butanoic acid
• IUPAC Traditional name: 2-[3-(trifluoromethyl)-4H,5H,6H-cyclopenta[c]pyrazol-1-yl]butanoic acid
• Synonyms: 2-[3-(trifluoromethyl)-1H,4H,5H,6H-cyclopenta[c]pyrazol-1-yl]butanoic acid

Database IDs

• MDL Number: MFCD08558460
• PubChem SID: 180669394
• PubChem CID: 19616897

CALCULATED PROPERTIES

• Acid pKa: 3.6871147
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1943575
• LogD (pH = 7.4): -0.30486238
• Log P: 3.005854
• Molar Refractivity: 68.5783 cm^3
• Polarizability: 21.045235 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.298

Product Information

• Purity: 95%