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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>11</sub>ClN<sub>2</sub>

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Extracted from

Scheme 55

Chemical Information

Calculated using the Chemistry Development Kit 2.12

Property Name	Property Value
Molecular Formula	C₁₃H₁₁ClN₂
Molecular Weight	230.69 g/mol
Exact Mass	230.0611 Da
InChI	InChI=1S/C13H11ClN2/c14-13(11-7-3-1-4-8-11)16-15-12-9-5-2-6-10-12/h1-10,15H/b16-13-
InChIKey	IUSCIWAUZVKPPY-SSZFMOIBSA-N
SMILES	C1=CC=C(C=C1)/C(=N/NC2=CC=CC=C2)/Cl
Number of Atoms	27
Number of H-Bond Acceptors	2
Number of H-Bond Donors	1
Atoms in the Largest π-System	15
XLogP	3.6

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