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1 article(s) from Juarez, Luis

Regioselective alkylation of a versatile indazole: Electrophile scope and mechanistic insights from density functional theory calculations

Pengcheng Lu,
Luis Juarez,
Paul A. Wiget,
Weihe Zhang,
Krishnan Raman and
Pravin L. Kotian

Beilstein J. Org. Chem. 2024, 20, 1940–1954, doi:10.3762/bjoc.20.170

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Graphical Abstract

Figure 1: Indazole-containing bioactive molecules.

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Figure 2: Tautomerism of indazole.

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Scheme 1: NMR, NOE, and yield data of compounds 8 and 9.

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Scheme 2: Synthesis of compounds P1 and P2.

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Figure 3: DFT-calculated deprotonation of 6 with Cs₂CO₃ in implicit THF with the temperature of the calculati...

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Figure 4: DFT-calculated Cs⁺-coordinated complexes with different enolate forms of 6(N-H) calculated as isola...

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Figure 5: DFT-calculated reaction coordinate diagram for the reaction of 6 under conditions A. Concerning con...

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Figure 6: DFT-calculated energy for the deprotonation of 6 by the DMAD anion.

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Figure 7: DFT-calculations concerning a coordinated Mitsunobu reaction pathway.

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Figure 8: Reaction coordinate diagram of 6(N-H) reacting under conditions B. All calculated energies in kcal/...

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Figure 9: Reaction of 18 under conditions A and B (top), and proposed chelation/coordination pathways to acco...

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Figure 10: DFT-calculated reaction coordinate diagram for the reaction of 18 under conditions A.

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Figure 11: DFT-calculated reaction coordinate diagram for the reaction of 18 under conditions B. Ball-and-stic...

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Scheme 3: Reaction of 21 under conditions A and B; ^amultiple purifications; ^bdetermined by LC–MS.

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Figure 12: DFT-calculated transition-state structures and energies of 21 under conditions A (top) and conditio...

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Published 09 Aug 2024

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