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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>13</sub>H<sub>12</sub>N<sub>2</sub>O<sub>4</sub>S<sub>4</sub>

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Extracted from

Scheme 85

Chemical Information

Calculated using the Chemistry Development Kit 2.12

Property Name	Property Value
Molecular Formula	C₁₃H₁₂N₂O₄S₄
Molecular Weight	388.51 g/mol
Exact Mass	387.9680 Da
InChI	InChI=1S/C13H12N2O4S4/c1-9-13(22(16,17)11-5-3-7-20-11)10(2)15(14-9)23(18,19)12-6-4-8-21-12/h3-8H,1-2H3
InChIKey	QWTAQSRQGOSOMA-UHFFFAOYSA-N
SMILES	CC1=NN(C(=C1S(=O)(=O)C2=CC=CS2)C)S(=O)(=O)C3=CC=CS3
Number of Atoms	35
Number of H-Bond Acceptors	6
Number of H-Bond Donors	0
Atoms in the Largest π-System	19
XLogP	1.1

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