1-(4-methoxyphenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxylic acid

• ChemBase ID: 806464
• Molecular Formular: C12H9F3N2O3
• Molecular Mass: 286.2066696
• Monoisotopic Mass: 286.05652682
• SMILES: n1(nc(cc1C(=O)O)C(F)(F)F)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1nc(cc1C(=O)O)C(F)(F)F
• InChI: InChI=1S/C12H9F3N2O3/c1-20-8-4-2-7(3-5-8)17-9(11(18)19)6-10(16-17)12(13,14)15/h2-6H,1H3,(H,18,19)
• InChIKey: BFYFZAUTJOTSSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methoxyphenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxylic acid
• IUPAC Traditional name: 2-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazole-3-carboxylic acid
• Synonyms: 1-(4-METHOXYPHENYL)-3-(TRIFLUOROMETHYL)-1H-PYRAZOLE-5-CARBOXYLIC ACID

Database IDs

• CAS Number: 218631-48-2

CALCULATED PROPERTIES

• Acid pKa: 3.4230788
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6771716
• LogD (pH = 7.4): -0.6542939
• Log P: 2.7426758
• Molar Refractivity: 63.6183 cm^3
• Polarizability: 23.547815 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%