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 C16H14N2O
Molecular Weight 250.30 g/mol
Exact Mass 250.1106 Da
InChI
InChI=1S/C16H14N2O/c1-19-15-9-7-13(8-10-15)16-11-12-18(17-16)14-5-3-2-4-6-14/h2-12H,1H3
InChIKey
ARUQOLIYTLDNCL-UHFFFAOYSA-N
SMILES
COC1=CC=C(C=C1)C2=NN(C=C2)C3=CC=CC=C3
Number of Atoms 33
Number of H-Bond Acceptors 3
Number of H-Bond Donors 0
Atoms in the Largest π-System 18
XLogP 2.3
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