N-(4-fluorophenyl)-3-methyl-1-phenyl-1H-pyrazol-5-amine

• ChemBase ID: 250608
• Molecular Formular: C16H14FN3
• Molecular Mass: 267.3008632
• Monoisotopic Mass: 267.11717568
• SMILES: c1(n(nc(c1)C)c1ccccc1)Nc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)Nc1cc(nn1c1ccccc1)C
• InChI: InChI=1S/C16H14FN3/c1-12-11-16(18-14-9-7-13(17)8-10-14)20(19-12)15-5-3-2-4-6-15/h2-11,18H,1H3
• InChIKey: BBNMDFZVJNRUMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-fluorophenyl)-3-methyl-1-phenyl-1H-pyrazol-5-amine
• IUPAC Traditional name: N-(4-fluorophenyl)-5-methyl-2-phenylpyrazol-3-amine
• Synonyms: N-(4-fluorophenyl)-3-methyl-1-phenyl-1H-pyrazol-5-amine

Database IDs

• MDL Number: MFCD06673948
• PubChem SID: 164306518
• PubChem CID: 4780201

CALCULATED PROPERTIES

• Acid pKa: 19.732529
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.8573854
• LogD (pH = 7.4): 3.8622904
• Log P: 3.8623533
• Molar Refractivity: 76.9671 cm^3
• Polarizability: 29.543314 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.601

Product Information

• Purity: 95%