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 C21H14Cl2N2
Molecular Weight 365.26 g/mol
Exact Mass 364.0534 Da
InChI
InChI=1S/C21H14Cl2N2/c22-17-10-6-15(7-11-17)20-14-21(16-8-12-18(23)13-9-16)25(24-20)19-4-2-1-3-5-19/h1-14H
InChIKey
CFUKVDGORIYESD-UHFFFAOYSA-N
SMILES
C1=CC=C(C=C1)N2C(=CC(=N2)C3=CC=C(C=C3)Cl)C4=CC=C(C=C4)Cl
Number of Atoms 39
Number of H-Bond Acceptors 2
Number of H-Bond Donors 0
Atoms in the Largest π-System 23
XLogP 3.9
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