ethyl 1-(4-fluorophenyl)-6-oxo-4-[[4-(trifluoromethyl)benzoyl]amino]pyridazine-3-carboxylate

C21H15F4N3O4 — CID 16839561

IUPACethyl 1-(4-fluorophenyl)-6-oxo-4-[[4-(trifluoromethyl)benzoyl]amino]pyridazine-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(F)cc2)c(=O)cc1NC(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H15F4N3O4/c1-2-32-20(31)18-16(11-17(29)28(27-18)15-9-7-14(22)8-10-15)26-19(30)12-3-5-13(6-4-12)21(23,24)25/h3-11H,2H2,1H3,(H,26,30)
InChIKeyCDLLHYNLMUUVJG-UHFFFAOYSA-N
MW449.36 g/mol
LogP3.82
Rot. Bonds5

About ethyl 1-(4-fluorophenyl)-6-oxo-4-[[4-(trifluoromethyl)benzoyl]amino]pyridazine-3-carboxylate

ethyl 1-(4-fluorophenyl)-6-oxo-4-[[4-(trifluoromethyl)benzoyl]amino]pyridazine-3-carboxylate (PubChem CID 16839561) has the molecular formula C21H15F4N3O4 and a molecular weight of 449.36 g/mol. Its IUPAC name is ethyl 1-(4-fluorophenyl)-6-oxo-4-[[4-(trifluoromethyl)benzoyl]amino]pyridazine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-fluorophenyl)-6-oxo-4-[[4-(trifluoromethyl)benzoyl]amino]pyridazine-3-carboxylate
PubChem CID16839561
Molecular FormulaC21H15F4N3O4
Molecular Weight449.36 g/mol
Exact Mass449.10
IUPAC Nameethyl 1-(4-fluorophenyl)-6-oxo-4-[[4-(trifluoromethyl)benzoyl]amino]pyridazine-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(F)cc2)c(=O)cc1NC(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H15F4N3O4/c1-2-32-20(31)18-16(11-17(29)28(27-18)15-9-7-14(22)8-10-15)26-19(30)12-3-5-13(6-4-12)21(23,24)25/h3-11H,2H2,1H3,(H,26,30)
InChIKeyCDLLHYNLMUUVJG-UHFFFAOYSA-N
XLogP3.82
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.36
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 1-(4-fluorophenyl)-4-(methylamino)-6-oxopyridazine-3-carboxylate
CID 16801951
ethyl 4-[(4-chloro-3-nitrobenzoyl)amino]-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate
CID 16839554
ethyl 4-[(4-iodobenzoyl)amino]-6-oxo-1-phenylpyridazine-3-carboxylate
CID 16839322
5-[[3-ethoxycarbonyl-1-(4-fluorophenyl)-6-oxopyridazin-4-yl]amino]-5-oxopentanoic acid
CID 16839570
ethyl 1-(4-fluorophenyl)-6-oxo-4-[(2-oxochromene-3-carbonyl)amino]pyridazine-3-carboxylate
CID 16839626
ethyl 1-(4-methylphenyl)-6-oxo-4-[[2-(trifluoromethyl)benzoyl]amino]pyridazine-3-carboxylate
CID 16839491
ethyl 4-[(2-cyclohexylacetyl)amino]-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate
CID 16839584
ethyl 1-(4-fluorophenyl)-4-(3-methoxypropylamino)-6-oxopyridazine-3-carboxylate
CID 18571473
ethyl 4-[(4-nitrobenzoyl)amino]-6-oxo-1-phenylpyridazine-3-carboxylate
CID 16839286
ethyl 1-(4-fluorophenyl)-6-oxo-4-(4-phenylbutanoylamino)pyridazine-3-carboxylate
CID 16896989
ethyl 6-oxo-1-phenyl-4-[(3,4,5-trimethoxybenzoyl)amino]pyridazine-3-carboxylate
CID 16839258
2-[(3-ethoxycarbonyl-6-oxo-1-phenylpyridazin-4-yl)carbamoyl]benzoic acid
CID 16802214

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-fluorophenyl)-6-oxo-4-[[4-(trifluoromethyl)benzoyl]amino]pyridazine-3-carboxylate?
The IUPAC name of ethyl 1-(4-fluorophenyl)-6-oxo-4-[[4-(trifluoromethyl)benzoyl]amino]pyridazine-3-carboxylate (CID 16839561) is ethyl 1-(4-fluorophenyl)-6-oxo-4-[[4-(trifluoromethyl)benzoyl]amino]pyridazine-3-carboxylate.
What is the SMILES notation for ethyl 1-(4-fluorophenyl)-6-oxo-4-[[4-(trifluoromethyl)benzoyl]amino]pyridazine-3-carboxylate?
The canonical SMILES for ethyl 1-(4-fluorophenyl)-6-oxo-4-[[4-(trifluoromethyl)benzoyl]amino]pyridazine-3-carboxylate is CCOC(=O)c1nn(-c2ccc(F)cc2)c(=O)cc1NC(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of ethyl 1-(4-fluorophenyl)-6-oxo-4-[[4-(trifluoromethyl)benzoyl]amino]pyridazine-3-carboxylate?
The InChIKey is CDLLHYNLMUUVJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F4N3O4/c1-2-32-20(31)18-16(11-17(29)28(27-18)15-9-7-14(22)8-10-15)26-19(30)12-3-5-13(6-4-12)21(23,24)25/h3-11H,2H2,1H3,(H,26,30).
What are the key properties of ethyl 1-(4-fluorophenyl)-6-oxo-4-[[4-(trifluoromethyl)benzoyl]amino]pyridazine-3-carboxylate?
ethyl 1-(4-fluorophenyl)-6-oxo-4-[[4-(trifluoromethyl)benzoyl]amino]pyridazine-3-carboxylate has a molecular weight of 449.36 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-fluorophenyl)-6-oxo-4-[[4-(trifluoromethyl)benzoyl]amino]pyridazine-3-carboxylate is sourced from PubChem (CID 16839561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).