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

• ChemBase ID: 811063
• Molecular Formular: C15H12FN3
• Molecular Mass: 253.2742832
• Monoisotopic Mass: 253.10152562
• SMILES: Nc1n(nc(c1)c1cc(ccc1)F)c1ccccc1
• Canonical SMILES: Fc1cccc(c1)c1cc(n(n1)c1ccccc1)N
• InChI: InChI=1S/C15H12FN3/c16-12-6-4-5-11(9-12)14-10-15(17)19(18-14)13-7-2-1-3-8-13/h1-10H,17H2
• InChIKey: NYEODRQAFDKJSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1015844-72-0

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4940083
• LogD (pH = 7.4): 3.4951918
• Log P: 3.495207
• Molar Refractivity: 73.354 cm^3
• Polarizability: 29.164858 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%