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Summary Geometry Related PDB entries

3KG

Summary

Name:	3-(1-phenyl-1H-pyrazol-5-yl)-1-[3-(trifluoromethyl)phenyl]pyridazin-4(1H)-one
Formula:	C20 H13 F3 N4 O
Formal charge:	0
Formula weight:	382.339 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	3-(1-phenyl-1H-pyrazol-5-yl)-1-[3-(trifluoromethyl)phenyl]pyridazin-4(1H)-one
OpenEye OEToolkits	1.7.6	3-(2-phenylpyrazol-3-yl)-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	FC(F)(F)c1cc(ccc1)N4N=C(c3ccnn3c2ccccc2)C(=O)C=C4
InChI	InChI	1.03	InChI=1S/C20H13F3N4O/c21-20(22,23)14-5-4-8-16(13-14)26-12-10-18(28)19(25-26)17-9-11-24-27(17)15-6-2-1-3-7-15/h1-13H
InChIKey	InChI	1.03	YGKPLXQSJLTMCO-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	FC(F)(F)c1cccc(c1)N2C=CC(=O)C(=N2)c3ccnn3c4ccccc4
SMILES	CACTVS	3.385	FC(F)(F)c1cccc(c1)N2C=CC(=O)C(=N2)c3ccnn3c4ccccc4
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	c1ccc(cc1)n2c(ccn2)C3=NN(C=CC3=O)c4cccc(c4)C(F)(F)F
SMILES	OpenEye OEToolkits	1.7.6	c1ccc(cc1)n2c(ccn2)C3=NN(C=CC3=O)c4cccc(c4)C(F)(F)F

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