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

• ChemBase ID: 310122
• Molecular Formular: C5H4BrF3N2
• Molecular Mass: 228.9978696
• Monoisotopic Mass: 227.9509948
• SMILES: c1(nn(c(c1)Br)C)C(F)(F)F
• Canonical SMILES: FC(c1cc(n(n1)C)Br)(F)F
• InChI: InChI=1S/C5H4BrF3N2/c1-11-4(6)2-3(10-11)5(7,8)9/h2H,1H3
• InChIKey: HBGAUXPKRSEUFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-1-methyl-3-(trifluoromethyl)-1H-pyrazole
• IUPAC Traditional name: 5-bromo-1-methyl-3-(trifluoromethyl)pyrazole
• Synonyms: 5-bromo-1-methyl-3-(trifluoromethyl)-1H-pyrazole

Database IDs

• CAS Number: 524740-42-9

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.1339123
• LogD (pH = 7.4): 2.1339128
• Log P: 2.1339128
• Molar Refractivity: 47.9679 cm^3
• Polarizability: 13.635255 Å^3
• Polar Surface Area: 17.82 Å^2