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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 37

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/c1-16-13(9-12(15-16)14-3-2-8-20-14)10-4-6-11(7-5-10)17(18)19/h2-9H,1H3
InChIKey	LWKUOYPSRMLVTQ-UHFFFAOYSA-N
SMILES	CN1C(=CC(=N1)C2=CC=CS2)C3=CC=C(C=C3)[N+](=O)[O-]
Number of Atoms	31
Number of H-Bond Acceptors	2
Number of H-Bond Donors	0
Atoms in the Largest π-System	18
XLogP	2.4

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