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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>20</sub>N<sub>2</sub>S<sub>2</sub>

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Extracted from

Scheme 22

Chemical Information

Calculated using the Chemistry Development Kit 2.12

Property Name	Property Value
Molecular Formula	C₂₄H₂₀N₂S₂
Molecular Weight	400.56 g/mol
Exact Mass	400.1068 Da
InChI	InChI=1S/C24H20N2S2/c1-2-28-24(27)21-22(18-12-6-3-7-13-18)25-26(20-16-10-5-11-17-20)23(21)19-14-8-4-9-15-19/h3-17H,2H2,1H3
InChIKey	BNNLCKSBMDEXAF-UHFFFAOYSA-N
SMILES	CCSC(=S)C1=C(C2=CC=CC=C2)N(C3=CC=CC=C3)N=C1C4=CC=CC=C4
Number of Atoms	48
Number of H-Bond Acceptors	2
Number of H-Bond Donors	0
Atoms in the Largest π-System	25
XLogP	4.9

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