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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>11</sub>H<sub>12</sub>ClN<sub>3</sub>

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Extracted from

Scheme 6

Chemical Information

Calculated using the Chemistry Development Kit 2.12

Property Name	Property Value
Molecular Formula	C₁₁H₁₂ClN₃
Molecular Weight	221.69 g/mol
Exact Mass	221.0720 Da
InChI	InChI=1S/C11H12ClN3/c1-7-11(12)8(2)15(14-7)10-5-3-4-9(13)6-10/h3-6H,13H2,1-2H3
InChIKey	QDSWUWKKLLUBDZ-UHFFFAOYSA-N
SMILES	CC1=NN(C(=C1Cl)C)C2=CC(=CC=C2)N
Number of Atoms	27
Number of H-Bond Acceptors	3
Number of H-Bond Donors	1
Atoms in the Largest π-System	12
XLogP	1.8

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