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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>20</sub>H<sub>17</sub>N<sub>3</sub>O<sub>6</sub>

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Extracted from

Scheme 77

Chemical Information

Calculated using the Chemistry Development Kit 2.12

Property Name	Property Value
Molecular Formula	C₂₀H₁₇N₃O₆
Molecular Weight	395.37 g/mol
Exact Mass	395.1117 Da
InChI	InChI=1S/C20H17N3O6/c1-12-7-9-14(10-8-12)22-18(20(25)29-3)16(19(24)28-2)17(21-22)13-5-4-6-15(11-13)23(26)27/h4-11H,1-3H3
InChIKey	HGJDKKRNGJSAKA-UHFFFAOYSA-N
SMILES	CC1=CC=C(C=C1)N2C(=C(C(=N2)C3=CC=CC(=C3)[N+](=O)[O-])C(=O)OC)C(=O)OC
Number of Atoms	46
Number of H-Bond Acceptors	6
Number of H-Bond Donors	0
Atoms in the Largest π-System	26
XLogP	2.5

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