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

• ChemBase ID: 35445
• Molecular Formular: C9H17N3
• Molecular Mass: 167.25138
• Monoisotopic Mass: 167.14224756
• SMILES: n1n(c(c(c1)CNCC)C)CC
• Canonical SMILES: CCNCc1cnn(c1C)CC
• InChI: InChI=1S/C9H17N3/c1-4-10-6-9-7-11-12(5-2)8(9)3/h7,10H,4-6H2,1-3H3
• InChIKey: OHGSEVDQYHENGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08685650
• PubChem SID: 160998752
• PubChem CID: 16394861

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.2389257
• LogD (pH = 7.4): -0.9158612
• Log P: 0.8726319
• Molar Refractivity: 62.8563 cm^3
• Polarizability: 19.549768 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 4

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false