N-[(trimethyl-1H-pyrazol-4-yl)methyl]aniline

• ChemBase ID: 124441
• Molecular Formular: C13H17N3
• Molecular Mass: 215.29418
• Monoisotopic Mass: 215.14224756
• SMILES: c1(c(n(nc1C)C)C)CNc1ccccc1
• Canonical SMILES: Cc1nn(c(c1CNc1ccccc1)C)C
• InChI: InChI=1S/C13H17N3/c1-10-13(11(2)16(3)15-10)9-14-12-7-5-4-6-8-12/h4-8,14H,9H2,1-3H3
• InChIKey: RLZISTFGIBZFLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162218794
• PubChem CID: 28610044

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9187595
• LogD (pH = 7.4): 1.9291548
• Log P: 1.9292886
• Molar Refractivity: 79.509 cm^3
• Polarizability: 25.00316 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true