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 C20H16N2O
Molecular Weight 300.35 g/mol
Exact Mass 300.1263 Da
InChI
InChI=1S/C20H16N2O/c1-23-18-10-9-14-7-8-16(11-17(14)12-18)19-13-21-22-20(19)15-5-3-2-4-6-15/h2-13H,1H3,(H,21,22)
InChIKey
SEIPVCDUCYPMIT-UHFFFAOYSA-N
SMILES
COC1=CC2=C(C=CC(=C2)C3=CNN=C3C4=CC=CC=C4)C=C1
Number of Atoms 39
Number of H-Bond Acceptors 3
Number of H-Bond Donors 1
Atoms in the Largest π-System 22
XLogP 3.9
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