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

• ChemBase ID: 25104
• Molecular Formular: C10H19N3
• Molecular Mass: 181.27796
• Monoisotopic Mass: 181.15789762
• SMILES: c1(c(n(nc1C)CC)C)CNCC
• Canonical SMILES: CCNCc1c(C)nn(c1C)CC
• InChI: InChI=1S/C10H19N3/c1-5-11-7-10-8(3)12-13(6-2)9(10)4/h11H,5-7H2,1-4H3
• InChIKey: NWFRQPJKLCWABC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 942852-84-8
• MDL Number: MFCD05667178
• PubChem SID: 160988411
• PubChem CID: 7018571

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.1144686
• LogD (pH = 7.4): -0.8088643
• Log P: 1.0040021
• Molar Refractivity: 67.4478 cm^3
• Polarizability: 21.312368 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