benzyl[(trimethyl-1H-pyrazol-4-yl)methyl]amine

• ChemBase ID: 124304
• Molecular Formular: C14H19N3
• Molecular Mass: 229.32076
• Monoisotopic Mass: 229.15789762
• SMILES: c1(c(n(nc1C)C)C)CNCc1ccccc1
• Canonical SMILES: Cc1nn(c(c1CNCc1ccccc1)C)C
• InChI: InChI=1S/C14H19N3/c1-11-14(12(2)17(3)16-11)10-15-9-13-7-5-4-6-8-13/h4-8,15H,9-10H2,1-3H3
• InChIKey: ZZPHNCAAIZIMOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl[(trimethyl-1H-pyrazol-4-yl)methyl]amine
• IUPAC Traditional name: benzyl[(trimethylpyrazol-4-yl)methyl]amine
• Synonyms: N-benzyl-1-(1,3,5-trimethyl-1H-pyrazol-4-yl)methanamine

Database IDs

• PubChem SID: 162218657
• PubChem CID: 28611804

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.8732977
• LogD (pH = 7.4): 0.7542626
• Log P: 2.0148592
• Molar Refractivity: 82.5632 cm^3
• Polarizability: 27.241497 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true