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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>11</sub>N<sub>3</sub>O<sub>2</sub>S

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Extracted from

Scheme 65

Chemical Information

Calculated using the Chemistry Development Kit 2.12

Property Name	Property Value
Molecular Formula	C₁₄H₁₁N₃O₂S
Molecular Weight	285.32 g/mol
Exact Mass	285.0572 Da
InChI	InChI=1S/C14H11N3O2S/c18-20(19,12-6-2-1-3-7-12)14-9-13(16-17-14)11-5-4-8-15-10-11/h1-10H,(H,16,17)
InChIKey	KFVGMHFTAYKYCS-UHFFFAOYSA-N
SMILES	C1=CC=C(C=C1)S(=O)(=O)C2=NNC(=C2)C3=CN=CC=C3
Number of Atoms	31
Number of H-Bond Acceptors	5
Number of H-Bond Donors	1
Atoms in the Largest π-System	20
XLogP	1.3

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