1-(3-bromophenyl)-3-phenyl-1H-pyrazol-5-amine

• ChemBase ID: 811062
• Molecular Formular: C15H12BrN3
• Molecular Mass: 314.17988
• Monoisotopic Mass: 313.0214594
• SMILES: Nc1n(nc(c1)c1ccccc1)c1cc(ccc1)Br
• Canonical SMILES: Brc1cccc(c1)n1nc(cc1N)c1ccccc1
• InChI: InChI=1S/C15H12BrN3/c16-12-7-4-8-13(9-12)19-15(17)10-14(18-19)11-5-2-1-3-6-11/h1-10H,17H2
• InChIKey: PHIHEAAALRUYFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-bromophenyl)-3-phenyl-1H-pyrazol-5-amine
• IUPAC Traditional name: 2-(3-bromophenyl)-5-phenylpyrazol-3-amine
• Synonyms: 2-(3-BROMO-PHENYL)-5-PHENYL-2H-PYRAZOL-3-YLAMINE

Database IDs

• CAS Number: 890764-15-5

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.1198564
• LogD (pH = 7.4): 4.12124
• Log P: 4.121258
• Molar Refractivity: 80.7604 cm^3
• Polarizability: 32.130405 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%