4-(trimethyl-1H-pyrazol-1-yl)aniline

• ChemBase ID: 121007
• Molecular Formular: C12H15N3
• Molecular Mass: 201.2676
• Monoisotopic Mass: 201.1265975
• SMILES: n1(nc(c(c1C)C)C)c1ccc(N)cc1
• Canonical SMILES: Nc1ccc(cc1)n1nc(c(c1C)C)C
• InChI: InChI=1S/C12H15N3/c1-8-9(2)14-15(10(8)3)12-6-4-11(13)5-7-12/h4-7H,13H2,1-3H3
• InChIKey: AHNBIAXAROQNAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162215360
• PubChem CID: 12618298

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8982946
• LogD (pH = 7.4): 2.071758
• Log P: 2.0744913
• Molar Refractivity: 63.9025 cm^3
• Polarizability: 23.850786 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true