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 C9H15N2O3P
Molecular Weight 230.20 g/mol
Exact Mass 230.0820 Da
InChI
InChI=1S/C9H15N2O3P/c1-5-7-8(6-2)10-11-9(7)15(12,13-3)14-4/h6H,2,5H2,1,3-4H3,(H,10,11)
InChIKey
OWWJHLAERKWIKE-UHFFFAOYSA-N
SMILES
CCC1=C(C=C)NN=C1P(=O)(OC)OC
Number of Atoms 30
Number of H-Bond Acceptors 5
Number of H-Bond Donors 1
Atoms in the Largest π-System 11
XLogP 1.6
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