tert-butyl 4-(1-ethyl-1H-pyrazole-3-carbonyl)piperazine-1-carboxylate

• ChemBase ID: 71725
• Molecular Formular: C15H24N4O3
• Molecular Mass: 308.37606
• Monoisotopic Mass: 308.18484065
• SMILES: n1(ccc(n1)C(=O)N1CCN(CC1)C(=O)OC(C)(C)C)CC
• Canonical SMILES: CCn1ccc(n1)C(=O)N1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C15H24N4O3/c1-5-19-7-6-12(16-19)13(20)17-8-10-18(11-9-17)14(21)22-15(2,3)4/h6-7H,5,8-11H2,1-4H3
• InChIKey: SBQCWZFAGNDHMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(1-ethyl-1H-pyrazole-3-carbonyl)piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(1-ethylpyrazole-3-carbonyl)piperazine-1-carboxylate
• Synonyms: tert-Butyl 4-[(1-ethyl-1H-pyrazol-3-yl)-carbonyl]piperazine-1-carboxylate

Database IDs

• PubChem SID: 162103922
• PubChem CID: 53371446

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.18902
• LogD (pH = 7.4): 1.1890212
• Log P: 1.1890212
• Molar Refractivity: 93.9603 cm^3
• Polarizability: 31.390568 Å^3
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT