ethyl[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]amine

• ChemBase ID: 35444
• Molecular Formular: C9H17N3
• Molecular Mass: 167.25138
• Monoisotopic Mass: 167.14224756
• SMILES: c1(c(nn(c1)CC)C)CNCC
• Canonical SMILES: CCNCc1cn(nc1C)CC
• InChI: InChI=1S/C9H17N3/c1-4-10-6-9-7-12(5-2)11-8(9)3/h7,10H,4-6H2,1-3H3
• InChIKey: SESCICPBCSPNEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]amine
• IUPAC Traditional name: ethyl[(1-ethyl-3-methylpyrazol-4-yl)methyl]amine
• Synonyms: N-[(1-Ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-ethanamine

Database IDs

• MDL Number: MFCD05667184
• PubChem SID: 160998751
• PubChem CID: 7018574

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.300243
• LogD (pH = 7.4): -0.95909566
• Log P: 0.8044408
• Molar Refractivity: 62.2981 cm^3
• Polarizability: 19.548286 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