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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

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Chemical structure C<sub>6</sub>H<sub>6</sub>O<sub>4</sub>

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Extracted from

Scheme 54 Scheme 77

Chemical Information

Calculated using the Chemistry Development Kit 2.12

Property Name	Property Value
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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