67A

3-(1-phenyl-1H-pyrazol-5-yl)-1-[3-(trifluoromethoxy)phenyl]pyridazin-4(1H)-one

Created:	2016-02-10
Last modified:	2016-03-09

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1 entries where 67A is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	42
Chiral Atom Count	0
Bond Count	45
Aromatic Bond Count	17

2D diagram of 67A

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Chemical Component Summary
Name	3-(1-phenyl-1H-pyrazol-5-yl)-1-[3-(trifluoromethoxy)phenyl]pyridazin-4(1H)-one
Systematic Name (OpenEye OEToolkits)	3-(2-phenylpyrazol-3-yl)-1-[3-(trifluoromethyloxy)phenyl]pyridazin-4-one
Formula	C₂₀ H₁₃ F₃ N₄ O₂
Molecular Weight	398.338
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	N1=C(C(=O)C=CN1c2cc(ccc2)OC(F)(F)F)c4n(c3ccccc3)ncc4
SMILES	CACTVS	3.385	FC(F)(F)Oc1cccc(c1)N2C=CC(=O)C(=N2)c3ccnn3c4ccccc4
SMILES	OpenEye OEToolkits	2.0.4	c1ccc(cc1)n2c(ccn2)C3=NN(C=CC3=O)c4cccc(c4)OC(F)(F)F
Canonical SMILES	CACTVS	3.385	FC(F)(F)Oc1cccc(c1)N2C=CC(=O)C(=N2)c3ccnn3c4ccccc4
Canonical SMILES	OpenEye OEToolkits	2.0.4	c1ccc(cc1)n2c(ccn2)C3=NN(C=CC3=O)c4cccc(c4)OC(F)(F)F
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

Related Resource References

Resource Name	Reference
Pharos	CHEMBL2180789
PubChem	46219578
ChEMBL	CHEMBL2180789

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.