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 C13H10N2OS
Molecular Weight 242.30 g/mol
Exact Mass 242.0514 Da
InChI
InChI=1S/C13H10N2OS/c16-12-4-2-1-3-10(12)13-11(7-14-15-13)9-5-6-17-8-9/h1-8,16H,(H,14,15)
InChIKey
XUURPAAMYVSRBQ-UHFFFAOYSA-N
SMILES
C1=CC(=C(C=C1)O)C2=NNC=C2C3=CSC=C3
Number of Atoms 27
Number of H-Bond Acceptors 3
Number of H-Bond Donors 2
Atoms in the Largest π-System 16
XLogP 2.7
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