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

Chemical Information

Calculated using the Chemistry Development Kit 2.12
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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