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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>23</sub>H<sub>22</sub>N<sub>2</sub>O<sub>3</sub>S

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Extracted from

Scheme 33

Chemical Information

Calculated using the Chemistry Development Kit 2.12

Property Name	Property Value
Molecular Formula	C₂₃H₂₂N₂O₃S
Molecular Weight	406.50 g/mol
Exact Mass	406.1351 Da
InChI	InChI=1S/C23H22N2O3S/c1-15-10-11-29-23(15)18-14-19(25(24-18)17-8-6-5-7-9-17)16-12-20(26-2)22(28-4)21(13-16)27-3/h5-14H,1-4H3
InChIKey	YEWZZAIDQVMALA-UHFFFAOYSA-N
SMILES	CC1=C(C2=NN(C3=CC=CC=C3)C(=C2)C4=CC(=C(C(=C4)OC)OC)OC)SC=C1
Number of Atoms	51
Number of H-Bond Acceptors	5
Number of H-Bond Donors	0
Atoms in the Largest π-System	24
XLogP	3.7

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