4-bromo-1-phenyl-5-(trifluoromethyl)-1H-pyrazole

• ChemBase ID: 260827
• Molecular Formular: C10H6BrF3N2
• Molecular Mass: 291.0672496
• Monoisotopic Mass: 289.96664486
• SMILES: c1(n(ncc1Br)c1ccccc1)C(F)(F)F
• Canonical SMILES: Brc1cnn(c1C(F)(F)F)c1ccccc1
• InChI: InChI=1S/C10H6BrF3N2/c11-8-6-15-16(9(8)10(12,13)14)7-4-2-1-3-5-7/h1-6H
• InChIKey: BBNIPZYHEDWGPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-1-phenyl-5-(trifluoromethyl)-1H-pyrazole
• IUPAC Traditional name: 4-bromo-1-phenyl-5-(trifluoromethyl)pyrazole
• Synonyms: 4-bromo-1-phenyl-5-(trifluoromethyl)-1H-pyrazole

Database IDs

• MDL Number: MFCD11203688
• PubChem SID: 164316737
• PubChem CID: 10968260

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.6256635
• LogD (pH = 7.4): 3.6256666
• Log P: 3.6256666
• Molar Refractivity: 57.8937 cm^3
• Polarizability: 21.545855 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.348

Product Information

• Purity: 95%