tert-butyl 4-(5-amino-3-methyl-1H-pyrazol-1-yl)piperidine-1-carboxylate

• ChemBase ID: 57439
• Molecular Formular: C14H24N4O2
• Molecular Mass: 280.36596
• Monoisotopic Mass: 280.18992603
• SMILES: n1(c(cc(n1)C)N)C1CCN(CC1)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CCC(CC1)n1nc(cc1N)C)OC(C)(C)C
• InChI: InChI=1S/C14H24N4O2/c1-10-9-12(15)18(16-10)11-5-7-17(8-6-11)13(19)20-14(2,3)4/h9,11H,5-8,15H2,1-4H3
• InChIKey: AJRMCPFXYIZYGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(5-amino-3-methyl-1H-pyrazol-1-yl)piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(5-amino-3-methylpyrazol-1-yl)piperidine-1-carboxylate
• Synonyms: tert-Butyl 4-(5-amino-3-methyl-1H-pyrazol-1-yl)-piperidine-1-carboxylate

Database IDs

• MDL Number: MFCD08457384
• PubChem SID: 162062202
• PubChem CID: 26598406

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.69391453
• LogD (pH = 7.4): 0.7194568
• Log P: 0.71979237
• Molar Refractivity: 88.6581 cm^3
• Polarizability: 29.643307 Å^3
• Polar Surface Area: 73.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false