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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>20</sub>N<sub>2</sub>O<sub>2</sub>

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Extracted from

Scheme 21

Chemical Information

Calculated using the Chemistry Development Kit 2.12

Property Name	Property Value
Molecular Formula	C₂₀H₂₀N₂O₂
Molecular Weight	320.39 g/mol
Exact Mass	320.1525 Da
InChI	InChI=1S/C20H20N2O2/c1-4-24-20(23)18-15(3)22(17-8-6-5-7-9-17)21-19(18)16-12-10-14(2)11-13-16/h5-13H,4H2,1-3H3
InChIKey	CAPBWAAMQWEIBZ-UHFFFAOYSA-N
SMILES	CCOC(=O)C1=C(C)N(C2=CC=CC=C2)N=C1C3=CC=C(C)C=C3
Number of Atoms	44
Number of H-Bond Acceptors	4
Number of H-Bond Donors	0
Atoms in the Largest π-System	20
XLogP	3.6

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