(1,3-diphenyl-1H-pyrazol-4-yl)methanamine

• ChemBase ID: 249543
• Molecular Formular: C16H15N3
• Molecular Mass: 249.3104
• Monoisotopic Mass: 249.1265975
• SMILES: n1n(cc(c1c1ccccc1)CN)c1ccccc1
• Canonical SMILES: NCc1cn(nc1c1ccccc1)c1ccccc1
• InChI: InChI=1S/C16H15N3/c17-11-14-12-19(15-9-5-2-6-10-15)18-16(14)13-7-3-1-4-8-13/h1-10,12H,11,17H2
• InChIKey: LWAPGZAVLLWYAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1,3-diphenyl-1H-pyrazol-4-yl)methanamine
• IUPAC Traditional name: (1,3-diphenylpyrazol-4-yl)methanamine
• Synonyms: (1,3-diphenyl-1H-pyrazol-4-yl)methylamine

Database IDs

• MDL Number: MFCD02656622
• PubChem SID: 164305453
• PubChem CID: 619215

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.24123
• LogD (pH = 7.4): 1.2609097
• Log P: 3.2179084
• Molar Refractivity: 77.6573 cm^3
• Polarizability: 31.893684 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 61 - 63°C
• Hydrophobicity(logP): 2.946

Product Information

• Purity: 95%