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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>8</sub>H<sub>7</sub>F<sub>3</sub>N<sub>2</sub>O<sub>4</sub>

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Extracted from

Scheme 67

Chemical Information

Calculated using the Chemistry Development Kit 2.12

Property Name	Property Value
Molecular Formula	C₈H₇F₃N₂O₄
Molecular Weight	252.15 g/mol
Exact Mass	252.0358 Da
InChI	InChI=1S/C8H7F3N2O4/c1-16-6(14)3-4(7(15)17-2)12-13-5(3)8(9,10)11/h1-2H3,(H,12,13)
InChIKey	ISKZBNBGXCJGIQ-UHFFFAOYSA-N
SMILES	COC(=O)C1=C(C(=O)OC)NN=C1C(F)(F)F
Number of Atoms	24
Number of H-Bond Acceptors	6
Number of H-Bond Donors	1
Atoms in the Largest π-System	11
XLogP	1.9

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