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

• ChemBase ID: 246820
• Molecular Formular: C9H6BrFN2
• Molecular Mass: 241.0597432
• Monoisotopic Mass: 239.96983842
• SMILES: n1(c(ccn1)Br)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)n1nccc1Br
• InChI: InChI=1S/C9H6BrFN2/c10-9-5-6-12-13(9)8-3-1-7(11)2-4-8/h1-6H
• InChIKey: CGSUENPUMUSDNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD17189647
• PubChem SID: 164302730
• PubChem CID: 71758080

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6708539
• LogD (pH = 7.4): 2.670874
• Log P: 2.6708744
• Molar Refractivity: 52.0409 cm^3
• Polarizability: 19.968662 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 73 - 75°C
• Hydrophobicity(logP): 3.305

Product Information

• Purity: 95%