4-bromo-1-methyl-3-(trifluoromethyl)-1H-pyrazole

• ChemBase ID: 101737
• Molecular Formular: C5H4BrF3N2
• Molecular Mass: 228.9978696
• Monoisotopic Mass: 227.9509948
• SMILES: c1(c(cn(n1)C)Br)C(F)(F)F
• Canonical SMILES: Cn1cc(c(n1)C(F)(F)F)Br
• InChI: InChI=1S/C5H4BrF3N2/c1-11-2-3(6)4(10-11)5(7,8)9/h2H,1H3
• InChIKey: TZAYNGPUOOUEAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-1-methyl-3-(trifluoromethyl)-1H-pyrazole
• IUPAC Traditional name: 4-bromo-1-methyl-3-(trifluoromethyl)pyrazole
• Synonyms: 4-bromo-1-methyl-3-(trifluoromethyl)-1H-pyrazole

Database IDs

• CAS Number: 497832-99-2
• MDL Number: MFCD04115415
• PubChem SID: 162086828
• PubChem CID: 2794651

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.433557
• LogD (pH = 7.4): 2.4335573
• Log P: 2.4335573
• Molar Refractivity: 48.1859 cm^3
• Polarizability: 13.604065 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%