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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>3</sub>

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Extracted from

Scheme 4

Chemical Information

Calculated using the Chemistry Development Kit 2.12

Property Name	Property Value
Molecular Formula	C₆H₆O₃
Molecular Weight	126.11 g/mol
Exact Mass	126.0317 Da
InChI	InChI=1S/C6H6O3/c1-4-2-5(7)3-6(8)9-4/h2-3,7H,1H3
InChIKey	NSYSSMYQPLSPOD-UHFFFAOYSA-N
SMILES	CC1=CC(=CC(=O)O1)O
Number of Atoms	15
Number of H-Bond Acceptors	3
Number of H-Bond Donors	1
Atoms in the Largest π-System	8
XLogP	0.6

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