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 C2H6N6S
Molecular Weight 146.18 g/mol
Exact Mass 146.0375 Da
InChI
InChI=1S/C2H6N6S/c3-5-1-6-7-2(9)8(1)4/h3-4H2,(H,5,6)(H,7,9)
InChIKey
RDIMQHBOTMWMJA-UHFFFAOYSA-N
SMILES
C1(=NN=C(N1N)S)NN
Number of Atoms 15
Number of H-Bond Acceptors 6
Number of H-Bond Donors 3
Atoms in the Largest π-System 8
XLogP -1.0
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