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

• ChemBase ID: 25073
• Molecular Formular: C11H21N3O
• Molecular Mass: 211.30394
• Monoisotopic Mass: 211.16846231
• SMILES: c1(c(n(nc1C)CC)C)CNCCOC
• Canonical SMILES: COCCNCc1c(C)nn(c1C)CC
• InChI: InChI=1S/C11H21N3O/c1-5-14-10(3)11(9(2)13-14)8-12-6-7-15-4/h12H,5-8H2,1-4H3
• InChIKey: ZNINVYRZRSLENF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1015845-57-4
• MDL Number: MFCD08691489
• PubChem SID: 160988380
• PubChem CID: 25218859

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.2779627
• LogD (pH = 7.4): -0.64383394
• Log P: 0.60021865
• Molar Refractivity: 73.7427 cm^3
• Polarizability: 23.841696 Å^3
• Polar Surface Area: 39.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false