3-[(4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)methyl]aniline

• ChemBase ID: 122222
• Molecular Formular: C12H14BrN3
• Molecular Mass: 280.16366
• Monoisotopic Mass: 279.03710946
• SMILES: n1(nc(c(c1C)Br)C)Cc1cc(N)ccc1
• Canonical SMILES: Nc1cccc(c1)Cn1nc(c(c1C)Br)C
• InChI: InChI=1S/C12H14BrN3/c1-8-12(13)9(2)16(15-8)7-10-4-3-5-11(14)6-10/h3-6H,7,14H2,1-2H3
• InChIKey: YBORHERLOIPMJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162216575
• PubChem CID: 7019289

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3817778
• LogD (pH = 7.4): 2.396151
• Log P: 2.3963373
• Molar Refractivity: 81.6384 cm^3
• Polarizability: 25.915924 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true