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Summary Geometry Related PDB entries

K79

Summary

Name:	3-[1-(2,4-difluorophenyl)-1H-pyrazol-5-yl]-1-[3-(trifluoromethoxy)phenyl]pyridazin-4(1H)-one
Formula:	C20 H11 F5 N4 O2
Formal charge:	0
Formula weight:	434.319 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	3-[1-(2,4-difluorophenyl)-1H-pyrazol-5-yl]-1-[3-(trifluoromethoxy)phenyl]pyridazin-4(1H)-one
OpenEye OEToolkits	2.0.7	3-[2-[2,4-bis(fluoranyl)phenyl]pyrazol-3-yl]-1-[3-(trifluoromethyloxy)phenyl]pyridazin-4-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	FC(F)(F)Oc1cccc(c1)N1C=CC(=O)C(=N1)c1ccnn1c1ccc(F)cc1F
InChI	InChI	1.03	InChI=1S/C20H11F5N4O2/c21-12-4-5-16(15(22)10-12)29-17(6-8-26-29)19-18(30)7-9-28(27-19)13-2-1-3-14(11-13)31-20(23,24)25/h1-11H
InChIKey	InChI	1.03	CNHLFTIEEHORNI-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Fc1ccc(n2nccc2C3=NN(C=CC3=O)c4cccc(OC(F)(F)F)c4)c(F)c1
SMILES	CACTVS	3.385	Fc1ccc(n2nccc2C3=NN(C=CC3=O)c4cccc(OC(F)(F)F)c4)c(F)c1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(cc(c1)OC(F)(F)F)N2C=CC(=O)C(=N2)c3ccnn3c4ccc(cc4F)F
SMILES	OpenEye OEToolkits	2.0.7	c1cc(cc(c1)OC(F)(F)F)N2C=CC(=O)C(=N2)c3ccnn3c4ccc(cc4F)F

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