
 MLS000572885

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M  END

>  <Chemical Name>
MLS000572885

>  <PubChem CID>
1345509

>  <Formula>
C24H21ClN2O2

>  <Molecular Weight>
404.894000

>  <IUPAC Name>
2-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-5,5-dimethylcyclohexane-1,3-dione

>  <XlogP>
5.2

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1(CC(=O)C(=CC2=CN(N=C2C3=CC=C(C=C3)Cl)C4=CC=CC=C4)C(=O)C1)C

>  <Isomeric SMILES>
CC1(CC(=O)C(=CC2=CN(N=C2C3=CC=C(C=C3)Cl)C4=CC=CC=C4)C(=O)C1)C

>  <InChI Std. ID>
InChI=1S/C24H21ClN2O2/c1-24(2)13-21(28)20(22(29)14-24)12-17-15-27(19-6-4-3-5-7-19)26-23(17)16-8-10-18(25)11-9-16/h3-12,15H,13-14H2,1-2H3

>  <InChI Key>
CCVYYARDAZOYCG-UHFFFAOYSA-N

