Switchable and Selective Synthesis of Unsymmetrical <i>N</i> -Aryl Pyrazoles from 1,2,3-Thiadiazine <i>S</i> -Oxides

Herein, we report a new, highly selective copper-catalyzed synthesis of unsymmetrical <i>N</i>-aryl pyrazoles from 1,2,3-thiadiazine <i>S</i>-oxides (TDSOs) and diaryl iodonium electrophiles. The regiochemical outcome is determined by the choice of the copper catalyst and base, in contrast with typical substrate-controlled approaches. This "switchable" approach enables access to either pyrazole isomer from a given starting material, with high selectivity observed in each case. The scope of both protocols is broad and amenable to automation, thus facilitating the rapid generation of a medicinally relevant, diverse pyrazole library. Experimental and computational mechanistic studies reveal the origin of selectivity for each protocol and rationalize the role of base identity, base concentration, and copper ligation state in determining the regiochemical outcome. Overall, this approach addresses long-standing synthetic challenges in the preparation of unsymmetrical <i>N</i>-aryl pyrazoles and provides important mechanistic foundations for the development of further switchable pyrazole syntheses.

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Publication Details

Journal
Journal of the American Chemical Society
Published
2026-03-02
DOI
https://doi.org/10.1021/jacs.5c22914
Primary Topic
Sulfur-Based Synthesis Techniques
Type
article
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article

Switchable and Selective Synthesis of Unsymmetrical N -Aryl Pyrazoles from 1,2,3-Thiadiazine S -Oxides

Christopher A. Reiher, Mark D. Levin, Osvaldo Gutiérrez, Christopher B. Kelly et al.
Journal of the American Chemical Society
Sulfur-Based Synthesis Techniques
article

Switchable and Selective Synthesis of Unsymmetrical N -Aryl Pyrazoles from 1,2,3-Thiadiazine S -Oxides

Christopher A. Reiher, Mark D. Levin, Osvaldo Gutiérrez, Christopher B. Kelly, Poulami Mukherjee, Paul J. Saucedo, Yaning Liu, Alexander Fanourakis, Sarah Reynolds, Amira Garipov
article en

Abstract

Herein, we report a new, highly selective copper-catalyzed synthesis of unsymmetrical <i>N</i>-aryl pyrazoles from 1,2,3-thiadiazine <i>S</i>-oxides (TDSOs) and diaryl iodonium electrophiles. The regiochemical outcome is determined by the choice of the copper catalyst and base, in contrast with typical substrate-controlled approaches. This "switchable" approach enables access to either pyrazole isomer from a given starting material, with high selectivity observed in each case. The scope of both protocols is broad and amenable to automation, thus facilitating the rapid generation of a medicinally relevant, diverse pyrazole library. Experimental and computational mechanistic studies reveal the origin of selectivity for each protocol and rationalize the role of base identity, base concentration, and copper ligation state in determining the regiochemical outcome. Overall, this approach addresses long-standing synthetic challenges in the preparation of unsymmetrical <i>N</i>-aryl pyrazoles and provides important mechanistic foundations for the development of further switchable pyrazole syntheses.

Journal of the American Chemical SocietyVol. 148(9)
Discovery Centre (CA), University of California System (US), University of Chicago (US), Discovery Laboratories (United States) (US), Parallel Consulting (United States) (US), Johnson & Johnson (Israel) (IL), High Throughput Biology (United States) (US)
Openalex Percentile: Top 36%
Sulfur-Based Synthesis Techniques
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Switchable and Selective Synthesis of Unsymmetrical <i>N</i> -Aryl Pyrazoles from 1,2,3-Thiadiazine <i>S</i> -Oxides — Christopher A. Reiher, Mark D. Levin, et al. · Journal of the American Chemical Society (2026) | TGRS Research Map | TGRS