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

• ChemBase ID: 35392
• Molecular Formular: C10H19N3
• Molecular Mass: 181.27796
• Monoisotopic Mass: 181.15789762
• SMILES: n1n(c(c(c1C)CCNC)C)CC
• Canonical SMILES: CNCCc1c(C)nn(c1C)CC
• InChI: InChI=1S/C10H19N3/c1-5-13-9(3)10(6-7-11-4)8(2)12-13/h11H,5-7H2,1-4H3
• InChIKey: NEXIZBOKORPSRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl](methyl)amine
• IUPAC Traditional name: [2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl](methyl)amine
• Synonyms: 2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-N-methylethanamine; N-[2-(1-Ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methylamine

Database IDs

• CAS Number: 956823-99-7
• MDL Number: MFCD06804129
• PubChem SID: 160998699
• PubChem CID: 16394816

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.280111
• LogD (pH = 7.4): -1.5214025
• Log P: 0.9358553
• Molar Refractivity: 67.4542 cm^3
• Polarizability: 21.236193 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false