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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>13</sub>H<sub>13</sub>ClN<sub>2</sub>O<sub>2</sub>

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Extracted from

Scheme 2

Chemical Information

Calculated using the Chemistry Development Kit 2.12

Property Name	Property Value
Molecular Formula	C₁₃H₁₃ClN₂O₂
Molecular Weight	264.71 g/mol
Exact Mass	264.0666 Da
InChI	InChI=1S/C13H13ClN2O2/c1-3-18-13(17)11-8(2)15-16-12(11)9-4-6-10(14)7-5-9/h4-7H,3H2,1-2H3,(H,15,16)
InChIKey	RGMDEVYNQHCAAD-UHFFFAOYSA-N
SMILES	CCOC(=O)C1=C(C2=CC=C(C=C2)Cl)NN=C1C
Number of Atoms	31
Number of H-Bond Acceptors	4
Number of H-Bond Donors	1
Atoms in the Largest π-System	14
XLogP	2.9

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