methyl({[1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl})amine

• ChemBase ID: 28363
• Molecular Formular: C12H15N3
• Molecular Mass: 201.2676
• Monoisotopic Mass: 201.1265975
• SMILES: n1(ncc(c1)CNC)c1cc(ccc1)C
• Canonical SMILES: CNCc1cnn(c1)c1cccc(c1)C
• InChI: InChI=1S/C12H15N3/c1-10-4-3-5-12(6-10)15-9-11(7-13-2)8-14-15/h3-6,8-9,13H,7H2,1-2H3
• InChIKey: LTSCKKGDKCAUBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl({[1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl})amine
• IUPAC Traditional name: methyl({[1-(3-methylphenyl)pyrazol-4-yl]methyl})amine
• Synonyms: N-methyl-1-[1-(3-methylphenyl)-1H-pyrazol-4-yl]methanamine; N-Methyl-N-{[1-(3-methylphenyl)-1H-pyrazol-4-yl]-methyl}amine

Database IDs

• CAS Number: 400756-89-0
• MDL Number: MFCD08691448
• PubChem SID: 160991670
• PubChem CID: 16640684

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.93366456
• LogD (pH = 7.4): 0.493269
• Log P: 2.1308346
• Molar Refractivity: 62.7089 cm^3
• Polarizability: 24.419275 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false