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Summary Geometry Related PDB entries

KBL

Summary

Name:	6-methyl-3-(1-phenyl-1H-pyrazol-5-yl)-1-[3-(trifluoromethoxy)phenyl]pyridazin-4(1H)-one
Formula:	C21 H15 F3 N4 O2
Formal charge:	0
Formula weight:	412.365 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	6-methyl-3-(1-phenyl-1H-pyrazol-5-yl)-1-[3-(trifluoromethoxy)phenyl]pyridazin-4(1H)-one
OpenEye OEToolkits	2.0.7	6-methyl-3-(2-phenylpyrazol-3-yl)-1-[3-(trifluoromethyloxy)phenyl]pyridazin-4-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	FC(F)(F)Oc1cc(ccc1)N1N=C(C(=O)C=C1C)c1ccnn1c1ccccc1
InChI	InChI	1.03	InChI=1S/C21H15F3N4O2/c1-14-12-19(29)20(18-10-11-25-28(18)15-6-3-2-4-7-15)26-27(14)16-8-5-9-17(13-16)30-21(22,23)24/h2-13H,1H3
InChIKey	InChI	1.03	BZEDFJXVWYZBIJ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC1=CC(=O)C(=NN1c2cccc(OC(F)(F)F)c2)c3ccnn3c4ccccc4
SMILES	CACTVS	3.385	CC1=CC(=O)C(=NN1c2cccc(OC(F)(F)F)c2)c3ccnn3c4ccccc4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC1=CC(=O)C(=NN1c2cccc(c2)OC(F)(F)F)c3ccnn3c4ccccc4
SMILES	OpenEye OEToolkits	2.0.7	CC1=CC(=O)C(=NN1c2cccc(c2)OC(F)(F)F)c3ccnn3c4ccccc4

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