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

• ChemBase ID: 101427
• Molecular Formular: C12H15N3
• Molecular Mass: 201.2676
• Monoisotopic Mass: 201.1265975
• SMILES: n1c(ccn1C)c1cc(CNC)ccc1
• Canonical SMILES: CNCc1cccc(c1)c1ccn(n1)C
• InChI: InChI=1S/C12H15N3/c1-13-9-10-4-3-5-11(8-10)12-6-7-15(2)14-12/h3-8,13H,9H2,1-2H3
• InChIKey: QTPPVJGJXALONT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl({[3-(1-methyl-1H-pyrazol-3-yl)phenyl]methyl})amine
• IUPAC Traditional name: methyl({[3-(1-methylpyrazol-3-yl)phenyl]methyl})amine
• Synonyms: N-methyl-3-(1-methyl-1H-pyrazol-3-yl)benzylamine

Database IDs

• CAS Number: 910037-12-6
• MDL Number: MFCD09065011
• PubChem SID: 162088559
• PubChem CID: 24229634

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2046565
• LogD (pH = 7.4): -0.2664385
• Log P: 1.9925303
• Molar Refractivity: 72.9736 cm^3
• Polarizability: 25.12881 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 90%