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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>17</sub>H<sub>11</sub>ClN<sub>2</sub>OS

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Extracted from

Scheme 33

Chemical Information

Calculated using the Chemistry Development Kit 2.12

Property Name	Property Value
Molecular Formula	C₁₇H₁₁ClN₂OS
Molecular Weight	326.80 g/mol
Exact Mass	326.0281 Da
InChI	InChI=1S/C17H11ClN2OS/c18-12-5-7-13(8-6-12)20-15(17-4-2-10-22-17)11-14(19-20)16-3-1-9-21-16/h1-11H
InChIKey	RGMYRVIDJRKTJY-UHFFFAOYSA-N
SMILES	C1=COC(=C1)C2=NN(C3=CC=C(C=C3)Cl)C(=C2)C4=CC=CS4
Number of Atoms	33
Number of H-Bond Acceptors	3
Number of H-Bond Donors	0
Atoms in the Largest π-System	20
XLogP	3.4

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