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

• ChemBase ID: 120847
• Molecular Formular: C13H17N3
• Molecular Mass: 215.29418
• Monoisotopic Mass: 215.14224756
• SMILES: n1(nc(c(c1C)C)C)Cc1ccc(N)cc1
• Canonical SMILES: Nc1ccc(cc1)Cn1nc(c(c1C)C)C
• InChI: InChI=1S/C13H17N3/c1-9-10(2)15-16(11(9)3)8-12-4-6-13(14)7-5-12/h4-7H,8,14H2,1-3H3
• InChIKey: ULLRPVAULZLZLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162215200
• PubChem CID: 56828940

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0919895
• LogD (pH = 7.4): 2.1403546
• Log P: 2.141006
• Molar Refractivity: 79.0568 cm^3
• Polarizability: 24.924294 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true