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

• ChemBase ID: 261113
• Molecular Formular: C10H5BrF4N2
• Molecular Mass: 309.0577128
• Monoisotopic Mass: 307.95722305
• SMILES: c1(n(ncc1Br)c1ccc(cc1)F)C(F)(F)F
• Canonical SMILES: Fc1ccc(cc1)n1ncc(c1C(F)(F)F)Br
• InChI: InChI=1S/C10H5BrF4N2/c11-8-5-16-17(9(8)10(13,14)15)7-3-1-6(12)2-4-7/h1-5H
• InChIKey: FWWHYNBPGRFZLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11203683
• PubChem SID: 164317023
• PubChem CID: 29078491

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.7683654
• LogD (pH = 7.4): 3.7683685
• Log P: 3.7683685
• Molar Refractivity: 58.1101 cm^3
• Polarizability: 21.466717 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 25 - 30°C
• Hydrophobicity(logP): 4.26

Product Information

• Purity: 95%