[3-(4-fluorophenyl)-1-phenyl-1H-pyrazol-4-yl]methanamine

• ChemBase ID: 250469
• Molecular Formular: C16H14FN3
• Molecular Mass: 267.3008632
• Monoisotopic Mass: 267.11717568
• SMILES: n1n(cc(c1c1ccc(cc1)F)CN)c1ccccc1
• Canonical SMILES: NCc1cn(nc1c1ccc(cc1)F)c1ccccc1
• InChI: InChI=1S/C16H14FN3/c17-14-8-6-12(7-9-14)16-13(10-18)11-20(19-16)15-4-2-1-3-5-15/h1-9,11H,10,18H2
• InChIKey: JRRMXVKVPRKPGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(4-fluorophenyl)-1-phenyl-1H-pyrazol-4-yl]methanamine
• IUPAC Traditional name: [3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methanamine
• Synonyms: [3-(4-fluorophenyl)-1-phenyl-1H-pyrazol-4-yl]methylamine

Database IDs

• MDL Number: MFCD06660887
• PubChem SID: 164306379
• PubChem CID: 7131130

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.38391232
• LogD (pH = 7.4): 1.4034717
• Log P: 3.3606105
• Molar Refractivity: 77.8737 cm^3
• Polarizability: 31.412888 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 227 - 228°C
• Hydrophobicity(logP): 3.132

Product Information

• Purity: 95%