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Summary Geometry Related PDB entries

67A

Summary

Name:	3-(1-phenyl-1H-pyrazol-5-yl)-1-[3-(trifluoromethoxy)phenyl]pyridazin-4(1H)-one
Formula:	C20 H13 F3 N4 O2
Formal charge:	0
Formula weight:	398.338 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	3-(1-phenyl-1H-pyrazol-5-yl)-1-[3-(trifluoromethoxy)phenyl]pyridazin-4(1H)-one
OpenEye OEToolkits	2.0.4	3-(2-phenylpyrazol-3-yl)-1-[3-(trifluoromethyloxy)phenyl]pyridazin-4-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	N1=C(C(=O)C=CN1c2cc(ccc2)OC(F)(F)F)c4n(c3ccccc3)ncc4
InChI	InChI	1.03	InChI=1S/C20H13F3N4O2/c21-20(22,23)29-16-8-4-7-15(13-16)26-12-10-18(28)19(25-26)17-9-11-24-27(17)14-5-2-1-3-6-14/h1-13H
InChIKey	InChI	1.03	NAIXHNHQENAMNS-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	FC(F)(F)Oc1cccc(c1)N2C=CC(=O)C(=N2)c3ccnn3c4ccccc4
SMILES	CACTVS	3.385	FC(F)(F)Oc1cccc(c1)N2C=CC(=O)C(=N2)c3ccnn3c4ccccc4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.4	c1ccc(cc1)n2c(ccn2)C3=NN(C=CC3=O)c4cccc(c4)OC(F)(F)F
SMILES	OpenEye OEToolkits	2.0.4	c1ccc(cc1)n2c(ccn2)C3=NN(C=CC3=O)c4cccc(c4)OC(F)(F)F

223532

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