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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>22</sub>H<sub>19</sub>N<sub>3</sub>O<sub>2</sub>S

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Extracted from

Scheme 3

Chemical Information

Calculated using the Chemistry Development Kit 2.12

Property Name	Property Value
Molecular Formula	C₂₂H₁₉N₃O₂S
Molecular Weight	389.47 g/mol
Exact Mass	389.1198 Da
InChI	InChI=1S/C22H19N3O2S/c1-3-27-21(26)19-15(2)20(17-12-8-5-9-13-17)25(24-19)22-23-18(14-28-22)16-10-6-4-7-11-16/h4-14H,3H2,1-2H3
InChIKey	SMZHWOCOOMCYJI-UHFFFAOYSA-N
SMILES	CCOC(=O)C1=NN(C(=C1C)C2=CC=CC=C2)C3=NC(=CS3)C4=CC=CC=C4
Number of Atoms	47
Number of H-Bond Acceptors	5
Number of H-Bond Donors	0
Atoms in the Largest π-System	24
XLogP	4.1

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