1-benzyl-3-phenyl-1H-pyrazol-5-amine

• ChemBase ID: 254567
• Molecular Formular: C16H15N3
• Molecular Mass: 249.3104
• Monoisotopic Mass: 249.1265975
• SMILES: n1(nc(cc1N)c1ccccc1)Cc1ccccc1
• Canonical SMILES: Nc1cc(nn1Cc1ccccc1)c1ccccc1
• InChI: InChI=1S/C16H15N3/c17-16-11-15(14-9-5-2-6-10-14)18-19(16)12-13-7-3-1-4-8-13/h1-11H,12,17H2
• InChIKey: XMEAHPOVYFOANY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-3-phenyl-1H-pyrazol-5-amine
• IUPAC Traditional name: 2-benzyl-5-phenylpyrazol-3-amine
• Synonyms: 1-benzyl-3-phenyl-1H-pyrazol-5-amine

Database IDs

• MDL Number: MFCD00502746
• PubChem SID: 164310477
• PubChem CID: 684746

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4160316
• LogD (pH = 7.4): 3.418982
• Log P: 3.4190197
• Molar Refractivity: 88.2919 cm^3
• Polarizability: 30.666267 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109 - 111°C
• Hydrophobicity(logP): 3.338

Product Information

• Purity: 95%