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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>14</sub>H<sub>9</sub>F<sub>3</sub>N<sub>2</sub>S

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Extracted from

Scheme 26

Chemical Information

Calculated using the Chemistry Development Kit 2.12

Property Name	Property Value
Molecular Formula	C₁₄H₉F₃N₂S
Molecular Weight	294.30 g/mol
Exact Mass	294.0439 Da
InChI	InChI=1S/C14H9F3N2S/c15-14(16,17)11-1-3-12(4-2-11)19-7-5-13(18-19)10-6-8-20-9-10/h1-9H
InChIKey	JUBKBBPEYCWSHN-UHFFFAOYSA-N
SMILES	C1=C(C=CC(=C1)N2C=CC(=N2)C3=CSC=C3)C(F)(F)F
Number of Atoms	29
Number of H-Bond Acceptors	2
Number of H-Bond Donors	0
Atoms in the Largest π-System	15
XLogP	3.4

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