{[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}(methyl)amine

• ChemBase ID: 25071
• Molecular Formular: C10H19N3
• Molecular Mass: 181.27796
• Monoisotopic Mass: 181.15789762
• SMILES: n1(nc(c(c1C)CNC)C)C(C)C
• Canonical SMILES: CNCc1c(C)nn(c1C)C(C)C
• InChI: InChI=1S/C10H19N3/c1-7(2)13-9(4)10(6-11-5)8(3)12-13/h7,11H,6H2,1-5H3
• InChIKey: NGQAVIYYCCTQAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}(methyl)amine
• IUPAC Traditional name: [(1-isopropyl-3,5-dimethylpyrazol-4-yl)methyl](methyl)amine
• Synonyms: N-[(1-Isopropyl-3,5-dimethyl-1H-pyrazol-4-yl)-methyl]-N-methylamine; 1-(1-isopropyl-3,5-dimethyl-1H-pyrazol-4-yl)-N-methylmethanamine

Database IDs

• CAS Number: 1007520-12-8
• MDL Number: MFCD08691487
• PubChem SID: 160988378
• PubChem CID: 23005742

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.0343742
• LogD (pH = 7.4): -0.6763502
• Log P: 1.0637692
• Molar Refractivity: 67.118 cm^3
• Polarizability: 21.312218 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false