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

• ChemBase ID: 279838
• Molecular Formular: C16H14FN3
• Molecular Mass: 267.3008632
• Monoisotopic Mass: 267.11717568
• SMILES: n1(nc(cc1N)c1ccc(cc1)F)Cc1ccccc1
• Canonical SMILES: Fc1ccc(cc1)c1nn(c(c1)N)Cc1ccccc1
• InChI: InChI=1S/C16H14FN3/c17-14-8-6-13(7-9-14)15-10-16(18)20(19-15)11-12-4-2-1-3-5-12/h1-10H,11,18H2
• InChIKey: YRACTAMZLWXUOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08444963
• PubChem SID: 164335748
• PubChem CID: 16228394

CALCULATED PROPERTIES

• H Donor: 1
• LogD (pH = 5.5): 3.5585322
• LogD (pH = 7.4): 3.5616813
• Log P: 3.5617216
• Molar Refractivity: 88.5083 cm^3
• Polarizability: 30.229822 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 2

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.683

Product Information

• Purity: 95%