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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>17</sub>H<sub>16</sub>N<sub>2</sub>O<sub>2</sub>S

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Extracted from

Scheme 73

Chemical Information

Calculated using the Chemistry Development Kit 2.12

Property Name	Property Value
Molecular Formula	C₁₇H₁₆N₂O₂S
Molecular Weight	312.39 g/mol
Exact Mass	312.0933 Da
InChI	InChI=1S/C17H16N2O2S/c1-21-17(20)16-15(9-10-22-16)19-12-14(11-18-19)8-7-13-5-3-2-4-6-13/h2-6,9-12H,7-8H2,1H3
InChIKey	SOFFRPSMFZFFOU-UHFFFAOYSA-N
SMILES	COC(=O)C1=C(C=CS1)N2C=C(CCC3=CC=CC=C3)C=N2
Number of Atoms	38
Number of H-Bond Acceptors	4
Number of H-Bond Donors	0
Atoms in the Largest π-System	12
XLogP	3.6

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