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 C5H9N2O4P
Molecular Weight 192.11 g/mol
Exact Mass 192.0300 Da
InChI
InChI=1S/C5H9N2O4P/c1-4(8)5(7-6)12(9,10-2)11-3/h1-3H3
InChIKey
SQHSJJGGWYIFCD-UHFFFAOYSA-N
SMILES
CC(=O)C(=[N+]=[N-])P(=O)(OC)OC
Number of Atoms 21
Number of H-Bond Acceptors 5
Number of H-Bond Donors 0
Atoms in the Largest π-System 9
XLogP -0.8
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