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 C21H16N2
Molecular Weight 296.37 g/mol
Exact Mass 296.1313 Da
InChI
InChI=1S/C21H16N2/c1-4-10-17(11-5-1)20-16-21(18-12-6-2-7-13-18)23(22-20)19-14-8-3-9-15-19/h1-16H
InChIKey
YQDSXDPQYUXRDP-UHFFFAOYSA-N
SMILES
C1=CC=C(C=C1)C2=NN(C3=CC=CC=C3)C(=C2)C4=CC=CC=C4
Number of Atoms 39
Number of H-Bond Acceptors 2
Number of H-Bond Donors 0
Atoms in the Largest π-System 23
XLogP 4.0
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