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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>12</sub>H<sub>12</sub>N<sub>3</sub>O<sub>4</sub>P

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Extracted from

Scheme 62

Chemical Information

Calculated using the Chemistry Development Kit 2.12

Property Name	Property Value
Molecular Formula	C₁₂H₁₂N₃O₄P
Molecular Weight	293.22 g/mol
Exact Mass	293.0565 Da
InChI	InChI=1S/C12H12N3O4P/c1-18-20(17,19-2)12-11(10(7-13)14-15-12)8-3-5-9(16)6-4-8/h3-6,16H,1-2H3,(H,14,15)
InChIKey	WFHIZTBUAAOXLS-UHFFFAOYSA-N
SMILES	COP(=O)(C1=C(C2=CC=C(C=C2)O)C(=NN1)C#N)OC
Number of Atoms	32
Number of H-Bond Acceptors	7
Number of H-Bond Donors	2
Atoms in the Largest π-System	18
XLogP	0.1

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