2-[3-(trifluoromethyl)-1H-pyrazol-1-yl]butanoic acid

• ChemBase ID: 283798
• Molecular Formular: C8H9F3N2O2
• Molecular Mass: 222.1644696
• Monoisotopic Mass: 222.0616122
• SMILES: n1n(C(C(=O)O)CC)ccc1C(F)(F)F
• Canonical SMILES: CCC(n1ccc(n1)C(F)(F)F)C(=O)O
• InChI: InChI=1S/C8H9F3N2O2/c1-2-5(7(14)15)13-4-3-6(12-13)8(9,10)11/h3-5H,2H2,1H3,(H,14,15)
• InChIKey: SXCCBRAAIUVZCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(trifluoromethyl)-1H-pyrazol-1-yl]butanoic acid
• IUPAC Traditional name: 2-[3-(trifluoromethyl)pyrazol-1-yl]butanoic acid
• Synonyms: 2-[3-(trifluoromethyl)-1H-pyrazol-1-yl]butanoic acid

Database IDs

• MDL Number: MFCD04970063
• PubChem SID: 180669329
• PubChem CID: 19620739

CALCULATED PROPERTIES

• Acid pKa: 3.3551226
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.10338145
• LogD (pH = 7.4): -1.1798196
• Log P: 2.2340746
• Molar Refractivity: 55.6656 cm^3
• Polarizability: 16.519691 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.745

Product Information

• Purity: 95%