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

• ChemBase ID: 310364
• Molecular Formular: C11H13N3
• Molecular Mass: 187.24102
• Monoisotopic Mass: 187.11094743
• SMILES: c1([nH]nc(c1)CNC)c1ccccc1
• Canonical SMILES: CNCc1n[nH]c(c1)c1ccccc1
• InChI: InChI=1S/C11H13N3/c1-12-8-10-7-11(14-13-10)9-5-3-2-4-6-9/h2-7,12H,8H2,1H3,(H,13,14)
• InChIKey: DZKXCPRBGCYVCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl[(5-phenyl-1H-pyrazol-3-yl)methyl]amine
• IUPAC Traditional name: methyl[(5-phenyl-1H-pyrazol-3-yl)methyl]amine
• Synonyms: METHYL-(5-PHENYL-1H-PYRAZOL-3-YLMETHYL)-AMINE; N-methyl-1-(5-phenyl-1H-pyrazol-3-yl)methanamine

Database IDs

• CAS Number: 373356-52-6
• MDL Number: MFCD16680668

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.2427843
• LogD (pH = 7.4): 0.45917812
• Log P: 1.484477
• Molar Refractivity: 57.4849 cm^3
• Polarizability: 23.36157 Å^3
• Polar Surface Area: 40.71 Å^2
• Acid pKa: 11.522455
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%