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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>9</sub>H<sub>9</sub>ClF<sub>4</sub>N<sub>2</sub>O<sub>2</sub>

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Extracted from

Scheme 30

Chemical Information

Calculated using the Chemistry Development Kit 2.12

Property Name	Property Value
Molecular Formula	C₉H₉ClF₄N₂O₂
Molecular Weight	288.63 g/mol
Exact Mass	288.0289 Da
InChI	InChI=1S/C9H9ClF4N2O2/c1-3-18-8(17)4-5(7(11)12)15-16(2)6(4)9(10,13)14/h7H,3H2,1-2H3
InChIKey	DTOLTVCAWVFXLJ-UHFFFAOYSA-N
SMILES	CCOC(=O)C1=C(C(Cl)(F)F)N(C)N=C1C(F)F
Number of Atoms	27
Number of H-Bond Acceptors	4
Number of H-Bond Donors	0
Atoms in the Largest π-System	8
XLogP	2.5

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