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 C10H8OS
Molecular Weight 176.24 g/mol
Exact Mass 176.0296 Da
InChI
InChI=1S/C10H8OS/c11-9-7-12-10(9)6-8-4-2-1-3-5-8/h1-6H,7H2/b10-6-
InChIKey
MUCLRHFDBFHRKO-POHAHGRESA-N
SMILES
C1=CC=C(C=C1)/C=C\2/C(=O)CS2
Number of Atoms 20
Number of H-Bond Acceptors 1
Number of H-Bond Donors 0
Atoms in the Largest π-System 10
XLogP 1.8
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