ethyl 1-(2-chlorophenyl)-6-oxo-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]pyridazine-3-carboxylate

C22H17ClF3N3O5 — CID 18579776

IUPACethyl 1-(2-chlorophenyl)-6-oxo-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]pyridazine-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccccc2Cl)c(=O)cc1OCC(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H17ClF3N3O5/c1-2-33-21(32)20-17(11-19(31)29(28-20)16-9-4-3-8-15(16)23)34-12-18(30)27-14-7-5-6-13(10-14)22(24,25)26/h3-11H,2,12H2,1H3,(H,27,30)
InChIKeyOHTSCXWMBAYSQF-UHFFFAOYSA-N
MW495.84 g/mol
LogP4.10
Rot. Bonds7

About ethyl 1-(2-chlorophenyl)-6-oxo-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]pyridazine-3-carboxylate

ethyl 1-(2-chlorophenyl)-6-oxo-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]pyridazine-3-carboxylate (PubChem CID 18579776) has the molecular formula C22H17ClF3N3O5 and a molecular weight of 495.84 g/mol. Its IUPAC name is ethyl 1-(2-chlorophenyl)-6-oxo-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]pyridazine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-chlorophenyl)-6-oxo-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]pyridazine-3-carboxylate
PubChem CID18579776
Molecular FormulaC22H17ClF3N3O5
Molecular Weight495.84 g/mol
Exact Mass495.08
IUPAC Nameethyl 1-(2-chlorophenyl)-6-oxo-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]pyridazine-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccccc2Cl)c(=O)cc1OCC(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H17ClF3N3O5/c1-2-33-21(32)20-17(11-19(31)29(28-20)16-9-4-3-8-15(16)23)34-12-18(30)27-14-7-5-6-13(10-14)22(24,25)26/h3-11H,2,12H2,1H3,(H,27,30)
InChIKeyOHTSCXWMBAYSQF-UHFFFAOYSA-N
XLogP4.10
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.84
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 1-(2-chlorophenyl)-4-[2-(4-ethoxycarbonylanilino)-2-oxoethoxy]-6-oxopyridazine-3-carboxylate
CID 18579828
ethyl 4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-1-(2-chlorophenyl)-6-oxopyridazine-3-carboxylate
CID 18579908
ethyl 1-(2-chlorophenyl)-4-[2-(4-ethylanilino)-2-oxoethoxy]-6-oxopyridazine-3-carboxylate
CID 18579764
ethyl 4-[2-(3-methylanilino)-2-oxoethoxy]-6-oxo-1-phenylpyridazine-3-carboxylate
CID 7386822
ethyl 1-(2-chlorophenyl)-4-[(2-methylphenyl)methoxy]-6-oxopyridazine-3-carboxylate
CID 7588622
ethyl 4-[2-(3-acetamidoanilino)-2-oxoethoxy]-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate
CID 18579815
ethyl 1-(2-chlorophenyl)-6-oxo-4-[2-(trifluoromethyl)phenyl]sulfonyloxypyridazine-3-carboxylate
CID 16874318
ethyl 4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethoxy]-1-(2-methylphenyl)-6-oxopyridazine-3-carboxylate
CID 43993138
ethyl 4-[2-(3-acetylanilino)-2-oxoethoxy]-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate
CID 18579858
ethyl 4-[2-(2-ethoxyanilino)-2-oxoethoxy]-1-(2-methylphenyl)-6-oxopyridazine-3-carboxylate
CID 18579804
ethyl 4-[2-(2,4-dimethylanilino)-2-oxoethoxy]-1-(2-methylphenyl)-6-oxopyridazine-3-carboxylate
CID 18579766
ethyl 4-[2-(4-chloroanilino)-2-oxoethoxy]-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate
CID 18579919

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-chlorophenyl)-6-oxo-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]pyridazine-3-carboxylate?
The IUPAC name of ethyl 1-(2-chlorophenyl)-6-oxo-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]pyridazine-3-carboxylate (CID 18579776) is ethyl 1-(2-chlorophenyl)-6-oxo-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]pyridazine-3-carboxylate.
What is the SMILES notation for ethyl 1-(2-chlorophenyl)-6-oxo-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]pyridazine-3-carboxylate?
The canonical SMILES for ethyl 1-(2-chlorophenyl)-6-oxo-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]pyridazine-3-carboxylate is CCOC(=O)c1nn(-c2ccccc2Cl)c(=O)cc1OCC(=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of ethyl 1-(2-chlorophenyl)-6-oxo-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]pyridazine-3-carboxylate?
The InChIKey is OHTSCXWMBAYSQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClF3N3O5/c1-2-33-21(32)20-17(11-19(31)29(28-20)16-9-4-3-8-15(16)23)34-12-18(30)27-14-7-5-6-13(10-14)22(24,25)26/h3-11H,2,12H2,1H3,(H,27,30).
What are the key properties of ethyl 1-(2-chlorophenyl)-6-oxo-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]pyridazine-3-carboxylate?
ethyl 1-(2-chlorophenyl)-6-oxo-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]pyridazine-3-carboxylate has a molecular weight of 495.84 g/mol, XLogP of 4.10, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-chlorophenyl)-6-oxo-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]pyridazine-3-carboxylate is sourced from PubChem (CID 18579776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).