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

• ChemBase ID: 294429
• Molecular Formular: C13H20BrN3O2
• Molecular Mass: 330.2208
• Monoisotopic Mass: 329.0738889
• SMILES: Brc1cn(C2CCN(C(=O)OC(C)(C)C)CC2)nc1
• Canonical SMILES: Brc1cnn(c1)C1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C13H20BrN3O2/c1-13(2,3)19-12(18)16-6-4-11(5-7-16)17-9-10(14)8-15-17/h8-9,11H,4-7H2,1-3H3
• InChIKey: IYNZAVDBHAQODX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(4-bromo-1H-pyrazol-1-yl)piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(4-bromopyrazol-1-yl)piperidine-1-carboxylate
• Synonyms: 1-Boc-4-(4-Bromopyrazol-1-yl)piperidine

Database IDs

• CAS Number: 877399-50-3
• MDL Number: MFCD09831980
• PubChem SID: 180679960
• PubChem CID: 45480278

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.096788
• LogD (pH = 7.4): 2.0968094
• Log P: 2.0968099
• Molar Refractivity: 87.7357 cm^3
• Polarizability: 29.612457 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%