4-bromo-3-(4-fluorophenyl)-1H-pyrazole

• ChemBase ID: 270065
• Molecular Formular: C9H6BrFN2
• Molecular Mass: 241.0597432
• Monoisotopic Mass: 239.96983842
• SMILES: c1(c(c[nH]n1)Br)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]cc1Br
• InChI: InChI=1S/C9H6BrFN2/c10-8-5-12-13-9(8)6-1-3-7(11)4-2-6/h1-5H,(H,12,13)
• InChIKey: AZTCXPPINUUHIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-3-(4-fluorophenyl)-1H-pyrazole
• IUPAC Traditional name: 4-bromo-3-(4-fluorophenyl)-1H-pyrazole
• Synonyms: 4-bromo-3-(4-fluorophenyl)-1H-pyrazole

Database IDs

• MDL Number: MFCD11855880
• PubChem SID: 164325975
• PubChem CID: 22031306

CALCULATED PROPERTIES

• Acid pKa: 13.820085
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.2219083
• LogD (pH = 7.4): 3.2219594
• Log P: 3.22196
• Molar Refractivity: 52.3488 cm^3
• Polarizability: 20.550297 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 141 - 143°C
• Hydrophobicity(logP): 3.285

Product Information

• Purity: 95%; 98%