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

• ChemBase ID: 33855
• Molecular Formular: C10H19N3
• Molecular Mass: 181.27796
• Monoisotopic Mass: 181.15789762
• SMILES: n1n(cc(c1)CNC(C)(C)C)CC
• Canonical SMILES: CCn1ncc(c1)CNC(C)(C)C
• InChI: InChI=1S/C10H19N3/c1-5-13-8-9(7-12-13)6-11-10(2,3)4/h7-8,11H,5-6H2,1-4H3
• InChIKey: JMYWLOHKVIPFJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl[(1-ethyl-1H-pyrazol-4-yl)methyl]amine
• IUPAC Traditional name: tert-butyl[(1-ethylpyrazol-4-yl)methyl]amine
• Synonyms: N-(tert-Butyl)-N-[(1-ethyl-1H-pyrazol-4-yl)methyl] amine

Database IDs

• MDL Number: MFCD09261421
• PubChem SID: 160997162
• PubChem CID: 16490818

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.7721004
• LogD (pH = 7.4): -0.5441081
• Log P: 1.3702223
• Molar Refractivity: 66.7636 cm^3
• Polarizability: 21.474318 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