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

• ChemBase ID: 307003
• Molecular Formular: C9H17N3
• Molecular Mass: 167.25138
• Monoisotopic Mass: 167.14224756
• SMILES: n1c(cc([nH]1)CNC)C(C)(C)C
• Canonical SMILES: CNCc1[nH]nc(c1)C(C)(C)C
• InChI: InChI=1S/C9H17N3/c1-9(2,3)8-5-7(6-10-4)11-12-8/h5,10H,6H2,1-4H3,(H,11,12)
• InChIKey: MYYUMKAFXSOSGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3-tert-butyl-1H-pyrazol-5-yl)methyl](methyl)amine
• IUPAC Traditional name: [(5-tert-butyl-2H-pyrazol-3-yl)methyl](methyl)amine
• Synonyms: 1-(3-tert-butyl-1H-pyrazol-5-yl)-N-methylmethanamine

Database IDs

• CAS Number: 1232137-17-5
• MDL Number: MFCD13188550

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.1870681
• LogD (pH = 7.4): 0.44936603
• Log P: 1.6866864
• Molar Refractivity: 51.1648 cm^3
• Polarizability: 19.630121 Å^3
• Polar Surface Area: 40.71 Å^2