methyl[(1-methyl-3-phenyl-1H-pyrazol-5-yl)methyl]amine

• ChemBase ID: 92488
• Molecular Formular: C12H15N3
• Molecular Mass: 201.2676
• Monoisotopic Mass: 201.1265975
• SMILES: n1c(c2ccccc2)cc(n1C)CNC
• Canonical SMILES: CNCc1cc(nn1C)c1ccccc1
• InChI: InChI=1S/C12H15N3/c1-13-9-11-8-12(14-15(11)2)10-6-4-3-5-7-10/h3-8,13H,9H2,1-2H3
• InChIKey: QFUHILGXHQHXHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl[(1-methyl-3-phenyl-1H-pyrazol-5-yl)methyl]amine
• IUPAC Traditional name: methyl[(2-methyl-5-phenylpyrazol-3-yl)methyl]amine
• Synonyms: N-methyl-N-[(1-methyl-3-phenyl-1H-pyrazol-5-yl)methyl]amine; 1-Methyl-5-[(methylamino)methyl]-3-phenyl-1H-pyrazole 97%

Database IDs

• CAS Number: 864068-98-4
• MDL Number: MFCD08271945
• PubChem SID: 162079186
• PubChem CID: 18525797

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0723126
• LogD (pH = 7.4): 0.4694219
• Log P: 1.9125315
• Molar Refractivity: 72.8511 cm^3
• Polarizability: 25.130245 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: 97%