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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>11</sub>H<sub>13</sub>N<sub>2</sub>O<sub>3</sub>PS

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Extracted from

Scheme 66

Chemical Information

Calculated using the Chemistry Development Kit 2.12

Property Name	Property Value
Molecular Formula	C₁₁H₁₃N₂O₃PS
Molecular Weight	284.27 g/mol
Exact Mass	284.0385 Da
InChI	InChI=1S/C11H13N2O3PS/c1-4-9-10(8-5-6-18-7-8)11(13-12-9)17(14,15-2)16-3/h4-7H,1H2,2-3H3,(H,12,13)
InChIKey	VBIQXWURCHNHPG-UHFFFAOYSA-N
SMILES	C=CC1=C(C2=CSC=C2)C(=NN1)P(=O)(OC)OC
Number of Atoms	31
Number of H-Bond Acceptors	5
Number of H-Bond Donors	1
Atoms in the Largest π-System	15
XLogP	2.1

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