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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>15</sub>N<sub>3</sub>O

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Extracted from

Scheme 23

Chemical Information

Calculated using the Chemistry Development Kit 2.12

Property Name	Property Value
Molecular Formula	C₁₉H₁₅N₃O
Molecular Weight	301.34 g/mol
Exact Mass	301.1215 Da
InChI	InChI=1S/C19H15N3O/c1-13-18(14(2)23)19(16-10-8-15(12-20)9-11-16)21-22(13)17-6-4-3-5-7-17/h3-11H,1-2H3
InChIKey	NSWUQGNEZSREOA-UHFFFAOYSA-N
SMILES	CC1=C(C(=O)C)C(=NN1C2=CC=CC=C2)C3=CC=C(C=C3)C#N
Number of Atoms	38
Number of H-Bond Acceptors	4
Number of H-Bond Donors	0
Atoms in the Largest π-System	21
XLogP	1.7

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