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

• ChemBase ID: 14943
• Molecular Formular: C13H22N4O2
• Molecular Mass: 266.33938
• Monoisotopic Mass: 266.17427596
• SMILES: C1(n2c(ccn2)N)CCN(CC1)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CCC(CC1)n1nccc1N)OC(C)(C)C
• InChI: InChI=1S/C13H22N4O2/c1-13(2,3)19-12(18)16-8-5-10(6-9-16)17-11(14)4-7-15-17/h4,7,10H,5-6,8-9,14H2,1-3H3
• InChIKey: GPPWROXEQAURAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(5-amino-1H-pyrazol-1-yl)piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(5-aminopyrazol-1-yl)piperidine-1-carboxylate
• Synonyms: 4-(5-Amino-pyrazol-1-yl)-piperidine-1-carboxylic acid tert-butyl ester

Database IDs

• MDL Number: MFCD05237222
• PubChem SID: 160978250
• PubChem CID: 1094293

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5849324
• LogD (pH = 7.4): 0.5883781
• Log P: 0.5884222
• Molar Refractivity: 84.0666 cm^3
• Polarizability: 27.886694 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