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

• ChemBase ID: 124898
• Molecular Formular: C13H17N3
• Molecular Mass: 215.29418
• Monoisotopic Mass: 215.14224756
• SMILES: c1(c(n(nc1C)C)C)Cc1ccc(N)cc1
• Canonical SMILES: Nc1ccc(cc1)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C13H17N3/c1-9-13(10(2)16(3)15-9)8-11-4-6-12(14)7-5-11/h4-7H,8,14H2,1-3H3
• InChIKey: BOBCYKUSNGRRRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162219251
• PubChem CID: 934855

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9636247
• LogD (pH = 7.4): 1.9944986
• Log P: 1.9949055
• Molar Refractivity: 79.1402 cm^3
• Polarizability: 24.924452 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true