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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>13</sub>H<sub>10</sub>N<sub>2</sub>O<sub>3</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	C₁₃H₁₀N₂O₃S
Molecular Weight	274.30 g/mol
Exact Mass	274.0412 Da
InChI	InChI=1S/C13H10N2O3S/c16-19(17,10-5-2-1-3-6-10)13-9-11(14-15-13)12-7-4-8-18-12/h1-9H,(H,14,15)
InChIKey	LHDFZXVXKJAPDF-UHFFFAOYSA-N
SMILES	C1=CC=C(C=C1)S(=O)(=O)C2=NNC(=C2)C3=CC=CO3
Number of Atoms	29
Number of H-Bond Acceptors	5
Number of H-Bond Donors	1
Atoms in the Largest π-System	19
XLogP	2.2

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