4-bromo-1,5-dimethyl-3-(trifluoromethyl)-1H-pyrazole

• ChemBase ID: 37950
• Molecular Formular: C6H6BrF3N2
• Molecular Mass: 243.0244496
• Monoisotopic Mass: 241.96664486
• SMILES: c1(nn(c(c1Br)C)C)C(F)(F)F
• Canonical SMILES: Cn1nc(c(c1C)Br)C(F)(F)F
• InChI: InChI=1S/C6H6BrF3N2/c1-3-4(7)5(6(8,9)10)11-12(3)2/h1-2H3
• InChIKey: IFCNTZRBBLIUMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-1,5-dimethyl-3-(trifluoromethyl)-1H-pyrazole
• IUPAC Traditional name: 4-bromo-1,5-dimethyl-3-(trifluoromethyl)pyrazole
• Synonyms: 4-Bromo-1,5-dimethyl-3-(trifluoromethyl)-1H-pyrazole; 4-Bromo-1,5-dimethyl-3-(trifluoromethyl)-1H-pyrazole 98%

Database IDs

• CAS Number: 721402-02-4
• MDL Number: MFCD04972688
• PubChem SID: 161001257
• PubChem CID: 11859045

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.633118
• LogD (pH = 7.4): 2.6331186
• Log P: 2.6331186
• Molar Refractivity: 53.3356 cm^3
• Polarizability: 15.265801 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false