methyl({[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl})amine

• ChemBase ID: 306747
• Molecular Formular: C12H15N3
• Molecular Mass: 201.2676
• Monoisotopic Mass: 201.1265975
• SMILES: n1(ncc(c1)CNC)c1c(C)cccc1
• Canonical SMILES: CNCc1cnn(c1)c1ccccc1C
• InChI: InChI=1S/C12H15N3/c1-10-5-3-4-6-12(10)15-9-11(7-13-2)8-14-15/h3-6,8-9,13H,7H2,1-2H3
• InChIKey: NYSWMNMPUQMRJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl({[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl})amine
• IUPAC Traditional name: methyl({[1-(2-methylphenyl)pyrazol-4-yl]methyl})amine
• Synonyms: N-methyl-1-[1-(2-methylphenyl)-1H-pyrazol-4-yl]methanamine

Database IDs

• CAS Number: 400757-10-0
• MDL Number: MFCD09055226

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.9336036
• LogD (pH = 7.4): 0.49344215
• Log P: 2.1308346
• Molar Refractivity: 62.7089 cm^3
• Polarizability: 24.419039 Å^3
• Polar Surface Area: 29.85 Å^2