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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>19</sub>H<sub>17</sub>N<sub>3</sub>O<sub>4</sub>

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Extracted from

Scheme 21

Chemical Information

Calculated using the Chemistry Development Kit 2.12

Property Name	Property Value
Molecular Formula	C₁₉H₁₇N₃O₄
Molecular Weight	351.36 g/mol
Exact Mass	351.1219 Da
InChI	InChI=1S/C19H17N3O4/c1-3-26-19(23)17-13(2)21(15-7-5-4-6-8-15)20-18(17)14-9-11-16(12-10-14)22(24)25/h4-12H,3H2,1-2H3
InChIKey	CONDMQUQROJMFP-UHFFFAOYSA-N
SMILES	CCOC(=O)C1=C(C)N(C2=CC=CC=C2)N=C1C3=CC=C(C=C3)[N+](=O)[O-]
Number of Atoms	43
Number of H-Bond Acceptors	4
Number of H-Bond Donors	0
Atoms in the Largest π-System	23
XLogP	2.8

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