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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>25</sub>H<sub>22</sub>N<sub>2</sub>O<sub>2</sub>

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Extracted from

Scheme 82

Chemical Information

Calculated using the Chemistry Development Kit 2.12

Property Name	Property Value
Molecular Formula	C₂₅H₂₂N₂O₂
Molecular Weight	382.46 g/mol
Exact Mass	382.1681 Da
InChI	InChI=1S/C25H22N2O2/c1-19-23(25(28)29-18-21-13-7-3-8-14-21)24(22-15-9-4-10-16-22)26-27(19)17-20-11-5-2-6-12-20/h2-16H,17-18H2,1H3
InChIKey	ZHACRXTWQIOXCT-UHFFFAOYSA-N
SMILES	CC1=C(C(=NN1CC2=CC=CC=C2)C3=CC=CC=C3)C(=O)OCC4=CC=CC=C4
Number of Atoms	51
Number of H-Bond Acceptors	4
Number of H-Bond Donors	0
Atoms in the Largest π-System	14
XLogP	4.1

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