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

• ChemBase ID: 806462
• Molecular Formular: C12H10BrF3N2O
• Molecular Mass: 335.1198096
• Monoisotopic Mass: 333.99285961
• SMILES: n1(nc(cc1CBr)C(F)(F)F)c1ccc(cc1)OC
• Canonical SMILES: BrCc1cc(nn1c1ccc(cc1)OC)C(F)(F)F
• InChI: InChI=1S/C12H10BrF3N2O/c1-19-10-4-2-8(3-5-10)18-9(7-13)6-11(17-18)12(14,15)16/h2-6H,7H2,1H3
• InChIKey: MUPCYQUEYOYJIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1196156-06-5

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.85783
• LogD (pH = 7.4): 3.8578303
• Log P: 3.8578303
• Molar Refractivity: 69.2125 cm^3
• Polarizability: 25.797037 Å^3
• Polar Surface Area: 27.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%