4-bromo-5-phenyl-3-(trifluoromethyl)-1H-pyrazole

• ChemBase ID: 93124
• Molecular Formular: C10H6BrF3N2
• Molecular Mass: 291.0672496
• Monoisotopic Mass: 289.96664486
• SMILES: [nH]1nc(C(F)(F)F)c(c1c1ccccc1)Br
• Canonical SMILES: Brc1c([nH]nc1C(F)(F)F)c1ccccc1
• InChI: InChI=1S/C10H6BrF3N2/c11-7-8(6-4-2-1-3-5-6)15-16-9(7)10(12,13)14/h1-5H,(H,15,16)
• InChIKey: OBKUMDOWKMRFPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-5-phenyl-3-(trifluoromethyl)-1H-pyrazole
• IUPAC Traditional name: 4-bromo-3-phenyl-5-(trifluoromethyl)-2H-pyrazole
• Synonyms: 4-Bromo-5-phenyl-3-(trifluoromethyl)pyrazole

Database IDs

• MDL Number: MFCD00153731
• PubChem SID: 162079809
• PubChem CID: 2736431

CALCULATED PROPERTIES

• Acid pKa: 11.711638
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.8771071
• LogD (pH = 7.4): 3.877087
• Log P: 3.8771076
• Molar Refractivity: 57.9836 cm^3
• Polarizability: 22.1306 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 173-175°C

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive