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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>15</sub>ClN<sub>2</sub>O

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Extracted from

Scheme 40

Chemical Information

Calculated using the Chemistry Development Kit 2.12

Property Name	Property Value
Molecular Formula	C₁₇H₁₅ClN₂O
Molecular Weight	298.77 g/mol
Exact Mass	298.0873 Da
InChI	InChI=1S/C17H15ClN2O/c1-20-17(13-6-4-3-5-7-13)15(18)16(19-20)12-8-10-14(21-2)11-9-12/h3-11H,1-2H3
InChIKey	LSYASENEJRSXNT-UHFFFAOYSA-N
SMILES	CN1C(=C(C(=N1)C2=CC=C(C=C2)OC)Cl)C3=CC=CC=C3
Number of Atoms	36
Number of H-Bond Acceptors	3
Number of H-Bond Donors	0
Atoms in the Largest π-System	18
XLogP	3.3

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