[1-(4-methoxyphenyl)-3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol

• ChemBase ID: 806463
• Molecular Formular: C12H11F3N2O2
• Molecular Mass: 272.2231496
• Monoisotopic Mass: 272.07726226
• SMILES: C(O)c1n(nc(c1)C(F)(F)F)c1ccc(cc1)OC
• Canonical SMILES: OCc1cc(nn1c1ccc(cc1)OC)C(F)(F)F
• InChI: InChI=1S/C12H11F3N2O2/c1-19-10-4-2-8(3-5-10)17-9(7-18)6-11(16-17)12(13,14)15/h2-6,18H,7H2,1H3
• InChIKey: VVWJNVLGCMIBJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(4-methoxyphenyl)-3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol
• IUPAC Traditional name: [2-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazol-3-yl]methanol
• Synonyms: (1-(4-METHOXYPHENYL)-3-(TRIFLUOROMETHYL)-1H-PYRAZOL-5-YL)METHANOL

Database IDs

• CAS Number: 218631-47-1

CALCULATED PROPERTIES

• Acid pKa: 14.292593
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3177428
• LogD (pH = 7.4): 2.317743
• Log P: 2.3177433
• Molar Refractivity: 63.178 cm^3
• Polarizability: 23.538527 Å^3
• Polar Surface Area: 47.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%