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 C10H9IN2
Molecular Weight 284.10 g/mol
Exact Mass 283.9810 Da
InChI
InChI=1S/C10H9IN2/c1-7-9(11)10(13-12-7)8-5-3-2-4-6-8/h2-6H,1H3,(H,12,13)
InChIKey
SRZFXZCVMKJQKW-UHFFFAOYSA-N
SMILES
CC1=NNC(=C1I)C2=CC=CC=C2
Number of Atoms 22
Number of H-Bond Acceptors 2
Number of H-Bond Donors 1
Atoms in the Largest π-System 11
XLogP 3.3
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