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 C6H6O4
Molecular Weight 142.11 g/mol
Exact Mass 142.0266 Da
InChI
InChI=1S/C6H6O4/c1-9-5(7)3-4-6(8)10-2/h1-2H3
InChIKey
VHILMKFSCRWWIJ-UHFFFAOYSA-N
SMILES
COC(=O)C#CC(=O)OC
Number of Atoms 16
Number of H-Bond Acceptors 4
Number of H-Bond Donors 0
Atoms in the Largest π-System 8
XLogP 0.6
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