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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>8</sub>H<sub>7</sub>BrO<sub>4</sub>

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Extracted from

Scheme 12

Chemical Information

Calculated using the Chemistry Development Kit 2.12

Property Name	Property Value
Molecular Formula	C₈H₇BrO₄
Molecular Weight	247.04 g/mol
Exact Mass	245.9528 Da
InChI	InChI=1S/C8H7BrO4/c1-4-2-5(10)7(6(11)3-9)8(12)13-4/h2,10H,3H2,1H3
InChIKey	HRRBHKOPCDYTJT-UHFFFAOYSA-N
SMILES	CC1=CC(=C(C(=O)CBr)C(=O)O1)O
Number of Atoms	20
Number of H-Bond Acceptors	4
Number of H-Bond Donors	1
Atoms in the Largest π-System	10
XLogP	1.4

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