tert-butyl 4-{6-formylpyrazolo[1,5-a]pyrimidin-2-yl}piperidine-1-carboxylate

• ChemBase ID: 63971
• Molecular Formular: C17H22N4O3
• Molecular Mass: 330.38158
• Monoisotopic Mass: 330.16919058
• SMILES: n12c(cc(n1)C1CCN(C(=O)OC(C)(C)C)CC1)ncc(c2)C=O
• Canonical SMILES: O=Cc1cnc2n(c1)nc(c2)C1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C17H22N4O3/c1-17(2,3)24-16(23)20-6-4-13(5-7-20)14-8-15-18-9-12(11-22)10-21(15)19-14/h8-11,13H,4-7H2,1-3H3
• InChIKey: BQFXUUPFQAZHFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-{6-formylpyrazolo[1,5-a]pyrimidin-2-yl}piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-{6-formylpyrazolo[1,5-a]pyrimidin-2-yl}piperidine-1-carboxylate
• Synonyms: tert-Butyl 4-(6-formylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate

Database IDs

• CAS Number: 1258638-43-5
• MDL Number: MFCD18433797
• PubChem SID: 162029710
• PubChem CID: 66521673

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8836007
• LogD (pH = 7.4): 1.8836159
• Log P: 1.8836161
• Molar Refractivity: 100.3758 cm^3
• Polarizability: 33.91288 Å^3
• Polar Surface Area: 76.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%