3-(4-bromophenyl)-1-(4-fluorophenyl)-1H-pyrazol-5-amine

• ChemBase ID: 97257
• Molecular Formular: C15H11BrFN3
• Molecular Mass: 332.1703432
• Monoisotopic Mass: 331.01203759
• SMILES: n1c(c2ccc(cc2)Br)cc(n1c1ccc(cc1)F)N
• Canonical SMILES: Fc1ccc(cc1)n1nc(cc1N)c1ccc(cc1)Br
• InChI: InChI=1S/C15H11BrFN3/c16-11-3-1-10(2-4-11)14-9-15(18)20(19-14)13-7-5-12(17)6-8-13/h1-9H,18H2
• InChIKey: MSYLCFULVALFQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-bromophenyl)-1-(4-fluorophenyl)-1H-pyrazol-5-amine
• IUPAC Traditional name: 5-(4-bromophenyl)-2-(4-fluorophenyl)pyrazol-3-amine
• Synonyms: 5-Amino-3-(4-bromophenyl)-1-(4-fluorophenyl)-1H-pyrazole

Database IDs

• MDL Number: MFCD03848554
• PubChem SID: 162083868
• PubChem CID: 1478040

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.262576
• LogD (pH = 7.4): 4.2639422
• Log P: 4.2639594
• Molar Refractivity: 80.9768 cm^3
• Polarizability: 31.822859 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive