1-(4-methoxyphenyl)-5-methyl-3-(trifluoromethyl)-1H-pyrazole

• ChemBase ID: 806461
• Molecular Formular: C12H11F3N2O
• Molecular Mass: 256.2237496
• Monoisotopic Mass: 256.08234764
• SMILES: n1(nc(cc1C)C(F)(F)F)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1nc(cc1C)C(F)(F)F
• InChI: InChI=1S/C12H11F3N2O/c1-8-7-11(12(13,14)15)16-17(8)9-3-5-10(18-2)6-4-9/h3-7H,1-2H3
• InChIKey: RTRGFTZOIPZARW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methoxyphenyl)-5-methyl-3-(trifluoromethyl)-1H-pyrazole
• IUPAC Traditional name: 1-(4-methoxyphenyl)-5-methyl-3-(trifluoromethyl)pyrazole
• Synonyms: 1-(4-METHOXYPHENYL)-5-METHYL-3-(TRIFLUOROMETHYL)-1H-PYRAZOLE

Database IDs

• CAS Number: 218632-10-1

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3646517
• LogD (pH = 7.4): 3.364653
• Log P: 3.364653
• Molar Refractivity: 61.6343 cm^3
• Polarizability: 22.770725 Å^3
• Polar Surface Area: 27.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%