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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>17</sub>H<sub>14</sub>N<sub>4</sub>O<sub>4</sub>

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Extracted from

Scheme 5

Chemical Information

Calculated using the Chemistry Development Kit 2.12

Property Name	Property Value
Molecular Formula	C₁₇H₁₄N₄O₄
Molecular Weight	338.32 g/mol
Exact Mass	338.1015 Da
InChI	InChI=1S/C17H14N4O4/c1-3-12-14(24-8-22-12)5-10(1)18-16-7-17(21-20-16)19-11-2-4-13-15(6-11)25-9-23-13/h1-7H,8-9H2,(H3,18,19,20,21)
InChIKey	WVLIDOPHYIHSSZ-UHFFFAOYSA-N
SMILES	C1=C(C=C2C(=C1)OCO2)NC3=CC(=NN3)NC4=CC=C5C(=C4)OCO5
Number of Atoms	39
Number of H-Bond Acceptors	8
Number of H-Bond Donors	3
Atoms in the Largest π-System	23
XLogP	2.8

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