Multicomponent syntheses of pyrazoles via (3 + 2)-cyclocondensation and (3 + 2)-cycloaddition key steps

Ignaz Betcke, Alissa C. Götzinger, Maryna M. Kornet and Thomas J. J. Müller
Beilstein J. Org. Chem. 2024, 20, 2024–2077. https://doi.org/10.3762/bjoc.20.178
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Chemical structure C<sub>37</sub>H<sub>29</sub>N<sub>5</sub>O<sub>3</sub>S

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Scheme 72

Chemical Information

Calculated using the Chemistry Development Kit 2.12
Molecular Formula C37H29N5O3S
Molecular Weight 623.73 g/mol
Exact Mass 623.1991 Da
InChI
InChI=1S/C37H29N5O3S/c1-45-37(44)32-33(26-16-6-2-7-17-26)41-42(29-22-12-5-13-23-29)34(32)35(43)38-30-24-14-15-25-31(30)46-36(27-18-8-3-9-19-27)40-39-28-20-10-4-11-21-28/h2-25,39H,1H3,(H,38,43)/b40-36-
InChIKey
NZMPTHYHJFMHCN-NJMFHTGSSA-N
SMILES
COC(=O)C1=C(C(=O)NC2=C(C=CC=C2)S/C(=N\NC3=CC=CC=C3)/C4=CC=CC=C4)N(C5=CC=CC=C5)N=C1C6=CC=CC=C6
Number of Atoms 75
Number of H-Bond Acceptors 8
Number of H-Bond Donors 2
Atoms in the Largest π-System 29
XLogP 5.8
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