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Summary Geometry Related PDB entries

IVY

Summary

Name:	3-[1-(2-fluorophenyl)-1H-pyrazol-5-yl]-1-[3-(trifluoromethyl)phenyl]pyridazin-4(1H)-one
Formula:	C20 H12 F4 N4 O
Formal charge:	0
Formula weight:	400.329 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	3-[1-(2-fluorophenyl)-1H-pyrazol-5-yl]-1-[3-(trifluoromethyl)phenyl]pyridazin-4(1H)-one
OpenEye OEToolkits	2.0.7	3-[2-(2-fluorophenyl)pyrazol-3-yl]-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	FC(F)(F)c1cc(ccc1)N1C=CC(=O)C(=N1)c1ccnn1c1ccccc1F
InChI	InChI	1.03	InChI=1S/C20H12F4N4O/c21-15-6-1-2-7-16(15)28-17(8-10-25-28)19-18(29)9-11-27(26-19)14-5-3-4-13(12-14)20(22,23)24/h1-12H
InChIKey	InChI	1.03	SABOFQQPIQQDHH-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Fc1ccccc1n2nccc2C3=NN(C=CC3=O)c4cccc(c4)C(F)(F)F
SMILES	CACTVS	3.385	Fc1ccccc1n2nccc2C3=NN(C=CC3=O)c4cccc(c4)C(F)(F)F
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc(c(c1)n2c(ccn2)C3=NN(C=CC3=O)c4cccc(c4)C(F)(F)F)F
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(c(c1)n2c(ccn2)C3=NN(C=CC3=O)c4cccc(c4)C(F)(F)F)F

222415

건을2024-07-10부터공개중

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