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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>24</sub>H<sub>19</sub>N<sub>3</sub>O<sub>2</sub>S

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Extracted from

Scheme 15

Chemical Information

Calculated using the Chemistry Development Kit 2.12

Property Name	Property Value
Molecular Formula	C₂₄H₁₉N₃O₂S
Molecular Weight	413.49 g/mol
Exact Mass	413.1198 Da
InChI	InChI=1S/C24H19N3O2S/c1-17-11-13-19(14-12-17)30(28,29)27-16-22(20-9-5-6-10-23(20)27)21-15-25-26-24(21)18-7-3-2-4-8-18/h2-16H,1H3,(H,25,26)
InChIKey	KGMLSINQNDOPKD-UHFFFAOYSA-N
SMILES	CC1=CC=C(C=C1)S(=O)(=O)N2C=C(C3=C2C=CC=C3)C4=CNN=C4C5=CC=CC=C5
Number of Atoms	49
Number of H-Bond Acceptors	5
Number of H-Bond Donors	1
Atoms in the Largest π-System	29
XLogP	3.9

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