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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

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Chemical structure C<sub>16</sub>H<sub>14</sub>N<sub>2</sub>O<sub>6</sub>

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Extracted from

Scheme 51

Chemical Information

Calculated using the Chemistry Development Kit 2.12

Property Name	Property Value
Molecular Formula	C₁₆H₁₄N₂O₆
Molecular Weight	330.29 g/mol
Exact Mass	330.0852 Da
InChI	InChI=1S/C16H14N2O6/c1-22-14(19)8-9-15(20)24-13-10-12(16(21)23-2)17-18(13)11-6-4-3-5-7-11/h3-10H,1-2H3/b9-8+
InChIKey	MYAJWWCLYOAHCE-CMDGGOBGSA-N
SMILES	COC(=O)/C=C/C(=O)OC1=CC(=NN1C2=CC=CC=C2)C(=O)OC
Number of Atoms	38
Number of H-Bond Acceptors	8
Number of H-Bond Donors	0
Atoms in the Largest π-System	22
XLogP	1.6

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