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

Chemical Information

Calculated using the Chemistry Development Kit 2.12
Molecular Formula C11H10N2O3S
Molecular Weight 250.28 g/mol
Exact Mass 250.0412 Da
InChI
InChI=1S/C11H10N2O3S/c1-2-16-11(15)8-6-7(12-13-8)10(14)9-4-3-5-17-9/h3-6H,2H2,1H3,(H,12,13)
InChIKey
UDXSIGJMMRNACC-UHFFFAOYSA-N
SMILES
CCOC(=O)C1=CC(=NN1)C(=O)C2=CC=CS2
Number of Atoms 27
Number of H-Bond Acceptors 5
Number of H-Bond Donors 1
Atoms in the Largest π-System 14
XLogP 2.1
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