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

• ChemBase ID: 287976
• Molecular Formular: C13H20IN3O2
• Molecular Mass: 377.22127
• Monoisotopic Mass: 377.0600249
• SMILES: Ic1cn(C2CCN(C(=O)OC(C)(C)C)CC2)nc1
• Canonical SMILES: Ic1cnn(c1)C1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C13H20IN3O2/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: IONGFFYQZADMPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(4-iodo-1H-pyrazol-1-yl)piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(4-iodopyrazol-1-yl)piperidine-1-carboxylate
• Synonyms: 1-Boc-4-(4-Iodo-1H-pyrazol-1-yl)piperidine

Database IDs

• CAS Number: 877399-73-0
• MDL Number: MFCD12913927
• PubChem SID: 180673507
• PubChem CID: 45480389

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2569773
• LogD (pH = 7.4): 2.2570014
• Log P: 2.2570016
• Molar Refractivity: 93.4754 cm^3
• Polarizability: 31.962923 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%