[(1,3-diphenyl-1H-pyrazol-4-yl)methyl](methyl)amine

• ChemBase ID: 245683
• Molecular Formular: C17H17N3
• Molecular Mass: 263.33698
• Monoisotopic Mass: 263.14224756
• SMILES: n1n(cc(c1c1ccccc1)CNC)c1ccccc1
• Canonical SMILES: CNCc1cn(nc1c1ccccc1)c1ccccc1
• InChI: InChI=1S/C17H17N3/c1-18-12-15-13-20(16-10-6-3-7-11-16)19-17(15)14-8-4-2-5-9-14/h2-11,13,18H,12H2,1H3
• InChIKey: BSUZFJZIHMPIFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1,3-diphenyl-1H-pyrazol-4-yl)methyl](methyl)amine
• IUPAC Traditional name: [(1,3-diphenylpyrazol-4-yl)methyl](methyl)amine
• Synonyms: N-[(1,3-diphenyl-1H-pyrazol-4-yl)methyl]-N-methylamine

Database IDs

• MDL Number: MFCD06336966
• PubChem SID: 164301593
• PubChem CID: 2120055

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.48032454
• LogD (pH = 7.4): 1.5897515
• Log P: 3.6504889
• Molar Refractivity: 82.4319 cm^3
• Polarizability: 33.739784 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.362

Product Information

• Purity: 95%