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 C16H20N2O2
Molecular Weight 272.34 g/mol
Exact Mass 272.1525 Da
InChI
InChI=1S/C16H20N2O2/c1-4-9-14-15(16(19)20-5-2)12(3)18(17-14)13-10-7-6-8-11-13/h6-8,10-11H,4-5,9H2,1-3H3
InChIKey
RYFSBOLPPGSCSF-UHFFFAOYSA-N
SMILES
CCCC1=NN(C(=C1C(=O)OCC)C)C2=CC=CC=C2
Number of Atoms 40
Number of H-Bond Acceptors 4
Number of H-Bond Donors 0
Atoms in the Largest π-System 14
XLogP 3.0
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