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

• ChemBase ID: 100162
• Molecular Formular: C9H6BrFN2
• Molecular Mass: 241.0597432
• Monoisotopic Mass: 239.96983842
• SMILES: n1(c2ccc(cc2)F)ncc(c1)Br
• Canonical SMILES: Fc1ccc(cc1)n1ncc(c1)Br
• InChI: InChI=1S/C9H6BrFN2/c10-7-5-12-13(6-7)9-3-1-8(11)2-4-9/h1-6H
• InChIKey: OAIFXEHOEQLJIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09801028
• PubChem SID: 162086345
• PubChem CID: 26986238

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.970509
• LogD (pH = 7.4): 2.9705188
• Log P: 2.9705188
• Molar Refractivity: 52.2589 cm^3
• Polarizability: 19.930468 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant