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

• ChemBase ID: 33863
• Molecular Formular: C8H15N3
• Molecular Mass: 153.2248
• Monoisotopic Mass: 153.1265975
• SMILES: n1n(c(c(c1)CNC)C)CC
• Canonical SMILES: CNCc1cnn(c1C)CC
• InChI: InChI=1S/C8H15N3/c1-4-11-7(2)8(5-9-3)6-10-11/h6,9H,4-5H2,1-3H3
• InChIKey: PGEMPURRTUBTRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl](methyl)amine
• IUPAC Traditional name: [(1-ethyl-5-methylpyrazol-4-yl)methyl](methyl)amine
• Synonyms: N-[(1-Ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-N-methylamine; 1-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-N-methylmethanamine

Database IDs

• CAS Number: 943106-34-1
• MDL Number: MFCD02253773
• PubChem SID: 160997170
• PubChem CID: 7175814

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.5741522
• LogD (pH = 7.4): -1.1986271
• Log P: 0.51582396
• Molar Refractivity: 58.1077 cm^3
• Polarizability: 17.706068 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