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 C19H13NO2
Molecular Weight 287.31 g/mol
Exact Mass 287.0946 Da
InChI
InChI=1S/C19H13NO2/c1-20-13-16(15-9-5-6-10-17(15)20)19(22)18(21)12-11-14-7-3-2-4-8-14/h2-10,13H,1H3
InChIKey
XNQNNCPSUMWUPO-UHFFFAOYSA-N
SMILES
CN1C=C(C2=C1C=CC=C2)C(=O)C(=O)C#CC3=CC=CC=C3
Number of Atoms 35
Number of H-Bond Acceptors 3
Number of H-Bond Donors 0
Atoms in the Largest π-System 21
XLogP 3.5
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