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

• ChemBase ID: 57438
• Molecular Formular: C14H24N4O2
• Molecular Mass: 280.36596
• Monoisotopic Mass: 280.18992603
• SMILES: n1(c(c(cn1)C)N)C1CCN(CC1)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CCC(CC1)n1ncc(c1N)C)OC(C)(C)C
• InChI: InChI=1S/C14H24N4O2/c1-10-9-16-18(12(10)15)11-5-7-17(8-6-11)13(19)20-14(2,3)4/h9,11H,5-8,15H2,1-4H3
• InChIKey: JARMEWLWOIPLPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08457385
• PubChem SID: 162062201
• PubChem CID: 45156682

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0975782
• LogD (pH = 7.4): 1.1017896
• Log P: 1.1018436
• Molar Refractivity: 89.1078 cm^3
• Polarizability: 29.645823 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