ethyl[(3-methyl-1-propyl-1H-pyrazol-5-yl)methyl]amine

• ChemBase ID: 24981
• Molecular Formular: C10H19N3
• Molecular Mass: 181.27796
• Monoisotopic Mass: 181.15789762
• SMILES: n1(nc(cc1CNCC)C)CCC
• Canonical SMILES: CCNCc1cc(nn1CCC)C
• InChI: InChI=1S/C10H19N3/c1-4-6-13-10(8-11-5-2)7-9(3)12-13/h7,11H,4-6,8H2,1-3H3
• InChIKey: LDLZGVGODUGYCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl[(3-methyl-1-propyl-1H-pyrazol-5-yl)methyl]amine
• IUPAC Traditional name: ethyl[(5-methyl-2-propylpyrazol-3-yl)methyl]amine
• Synonyms: N-[(3-Methyl-1-propyl-1H-pyrazol-5-yl)methyl]-ethanamine

Database IDs

• MDL Number: MFCD08685649
• PubChem SID: 160988288
• PubChem CID: 16481071

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.6822337
• LogD (pH = 7.4): -0.08612302
• Log P: 1.2469643
• Molar Refractivity: 66.6996 cm^3
• Polarizability: 21.393173 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false