(1-benzyl-3-phenyl-1H-pyrazol-4-yl)methanamine

• ChemBase ID: 253087
• Molecular Formular: C17H17N3
• Molecular Mass: 263.33698
• Monoisotopic Mass: 263.14224756
• SMILES: c1(c(nn(c1)Cc1ccccc1)c1ccccc1)CN
• Canonical SMILES: NCc1cn(nc1c1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C17H17N3/c18-11-16-13-20(12-14-7-3-1-4-8-14)19-17(16)15-9-5-2-6-10-15/h1-10,13H,11-12,18H2
• InChIKey: UPIXZRBUSDMNDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-benzyl-3-phenyl-1H-pyrazol-4-yl)methanamine
• IUPAC Traditional name: (1-benzyl-3-phenylpyrazol-4-yl)methanamine
• Synonyms: (1-benzyl-3-phenyl-1H-pyrazol-4-yl)methylamine

Database IDs

• MDL Number: MFCD08691346
• PubChem SID: 164308997
• PubChem CID: 16227610

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.3038579
• LogD (pH = 7.4): 1.2977206
• Log P: 3.284423
• Molar Refractivity: 92.8116 cm^3
• Polarizability: 32.927742 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.775

Product Information

• Purity: 95%