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

• ChemBase ID: 283829
• Molecular Formular: C7H7F3N2O2
• Molecular Mass: 208.1378896
• Monoisotopic Mass: 208.04596213
• SMILES: n1n(C(C(=O)O)C)ccc1C(F)(F)F
• Canonical SMILES: CC(n1ccc(n1)C(F)(F)F)C(=O)O
• InChI: InChI=1S/C7H7F3N2O2/c1-4(6(13)14)12-3-2-5(11-12)7(8,9)10/h2-4H,1H3,(H,13,14)
• InChIKey: ZCDVKVBJBHRXQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04969236
• PubChem SID: 180669360
• PubChem CID: 19616392

CALCULATED PROPERTIES

• Acid pKa: 3.1801934
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5847332
• LogD (pH = 7.4): -1.7373834
• Log P: 1.7115523
• Molar Refractivity: 51.1416 cm^3
• Polarizability: 14.758406 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.216

Product Information

• Purity: 95%