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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>13</sub>N<sub>3</sub>O<sub>2</sub>

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Extracted from

Scheme 36

Chemical Information

Calculated using the Chemistry Development Kit 2.12

Property Name	Property Value
Molecular Formula	C₁₆H₁₃N₃O₂
Molecular Weight	279.29 g/mol
Exact Mass	279.1008 Da
InChI	InChI=1S/C16H13N3O2/c1-18-16(13-5-3-2-4-6-13)11-15(17-18)12-7-9-14(10-8-12)19(20)21/h2-11H,1H3
InChIKey	ISBCZOABBVVYPW-UHFFFAOYSA-N
SMILES	CN1C(=CC(=N1)C2=CC=C(C=C2)[N+](=O)[O-])C3=CC=CC=C3
Number of Atoms	34
Number of H-Bond Acceptors	2
Number of H-Bond Donors	0
Atoms in the Largest π-System	20
XLogP	2.7

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