methyl[(5-methyl-1-phenyl-1H-pyrazol-4-yl)methyl]amine

• ChemBase ID: 90382
• Molecular Formular: C12H15N3
• Molecular Mass: 201.2676
• Monoisotopic Mass: 201.1265975
• SMILES: n1(c2ccccc2)ncc(c1C)CNC
• Canonical SMILES: CNCc1cnn(c1C)c1ccccc1
• InChI: InChI=1S/C12H15N3/c1-10-11(8-13-2)9-14-15(10)12-6-4-3-5-7-12/h3-7,9,13H,8H2,1-2H3
• InChIKey: PYMKNYBFTGMBJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl[(5-methyl-1-phenyl-1H-pyrazol-4-yl)methyl]amine
• IUPAC Traditional name: methyl[(5-methyl-1-phenylpyrazol-4-yl)methyl]amine
• Synonyms: N-Methyl-1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)methylamine; 4-[Methyl(aminomethyl)]-5-methyl-1-phenyl-1H-pyrazole 97%; N,5-dimethyl-1-phenyl-(1H-pyrazol-4-ylmethyl)amine

Database IDs

• CAS Number: 1031843-22-7
• MDL Number: MFCD11109316
• PubChem SID: 162077195
• PubChem CID: 33589450

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2637113
• LogD (pH = 7.4): 0.13165899
• Log P: 1.8169745
• Molar Refractivity: 62.8174 cm^3
• Polarizability: 24.418037 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%