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

• ChemBase ID: 75924
• Molecular Formular: C12H15N3
• Molecular Mass: 201.2676
• Monoisotopic Mass: 201.1265975
• SMILES: n1(ccc(n1)c1ccc(cc1)CNC)C
• Canonical SMILES: CNCc1ccc(cc1)c1ccn(n1)C
• InChI: InChI=1S/C12H15N3/c1-13-9-10-3-5-11(6-4-10)12-7-8-15(2)14-12/h3-8,13H,9H2,1-2H3
• InChIKey: BBOCGPKUAXCMLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl({[4-(1-methyl-1H-pyrazol-3-yl)phenyl]methyl})amine
• IUPAC Traditional name: methyl({[4-(1-methylpyrazol-3-yl)phenyl]methyl})amine
• Synonyms: N-Methyl-4-(1-methyl-1H-pyrazol-3-yl)benzylamine

Database IDs

• CAS Number: 179873-47-3
• MDL Number: MFCD09702353
• PubChem SID: 162040842
• PubChem CID: 24229474

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.184712
• LogD (pH = 7.4): -0.11256421
• Log P: 1.9925303
• Molar Refractivity: 72.9736 cm^3
• Polarizability: 25.128506 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 90%