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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>21</sub>H<sub>24</sub>N<sub>2</sub>O<sub>4</sub>S<sub>2</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	C₂₁H₂₄N₂O₄S₂
Molecular Weight	432.56 g/mol
Exact Mass	432.1177 Da
InChI	InChI=1S/C21H24N2O4S2/c1-5-19-21(28(24,25)17-11-7-15(3)8-12-17)20(6-2)23(22-19)29(26,27)18-13-9-16(4)10-14-18/h7-14H,5-6H2,1-4H3
InChIKey	CXKLORMPCQNIPP-UHFFFAOYSA-N
SMILES	CCC1=NN(C(=C1S(=O)(=O)C2=CC=C(C)C=C2)CC)S(=O)(=O)C3=CC=C(C)C=C3
Number of Atoms	53
Number of H-Bond Acceptors	6
Number of H-Bond Donors	0
Atoms in the Largest π-System	23
XLogP	2.2

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