ethyl 4-[(4-chloro-3-nitrobenzoyl)amino]-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate

C20H14ClFN4O6 — CID 16839554

IUPACethyl 4-[(4-chloro-3-nitrobenzoyl)amino]-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(F)cc2)c(=O)cc1NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C20H14ClFN4O6/c1-2-32-20(29)18-15(10-17(27)25(24-18)13-6-4-12(22)5-7-13)23-19(28)11-3-8-14(21)16(9-11)26(30)31/h3-10H,2H2,1H3,(H,23,28)
InChIKeyHELLUIPZXVXILC-UHFFFAOYSA-N
MW460.81 g/mol
LogP3.36
Rot. Bonds6

About ethyl 4-[(4-chloro-3-nitrobenzoyl)amino]-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate

ethyl 4-[(4-chloro-3-nitrobenzoyl)amino]-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate (PubChem CID 16839554) has the molecular formula C20H14ClFN4O6 and a molecular weight of 460.81 g/mol. Its IUPAC name is ethyl 4-[(4-chloro-3-nitrobenzoyl)amino]-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(4-chloro-3-nitrobenzoyl)amino]-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate
PubChem CID16839554
Molecular FormulaC20H14ClFN4O6
Molecular Weight460.81 g/mol
Exact Mass460.06
IUPAC Nameethyl 4-[(4-chloro-3-nitrobenzoyl)amino]-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(F)cc2)c(=O)cc1NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C20H14ClFN4O6/c1-2-32-20(29)18-15(10-17(27)25(24-18)13-6-4-12(22)5-7-13)23-19(28)11-3-8-14(21)16(9-11)26(30)31/h3-10H,2H2,1H3,(H,23,28)
InChIKeyHELLUIPZXVXILC-UHFFFAOYSA-N
XLogP3.36
TPSA133.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.81
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-(4-fluorophenyl)-6-oxo-4-[[4-(trifluoromethyl)benzoyl]amino]pyridazine-3-carboxylate
CID 16839561
ethyl 4-[(4-nitrobenzoyl)amino]-6-oxo-1-phenylpyridazine-3-carboxylate
CID 16839286
ethyl 1-(4-fluorophenyl)-4-(methylamino)-6-oxopyridazine-3-carboxylate
CID 16801951
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)-4-(3-methoxypropylamino)-6-oxopyridazine-3-carboxylate
CID 18571473
ethyl 4-[(2,4-dichlorobenzoyl)amino]-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate
CID 16839500
ethyl 5-[(4-chloro-3-nitrobenzoyl)amino]-3-(3-chlorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 16818944
methyl 4-[(4-chloro-3-nitrobenzoyl)amino]-1-methylpyrazole-3-carboxylate
CID 19341726
ethyl 1-(4-fluorophenyl)-6-oxo-4-[(2-oxochromene-3-carbonyl)amino]pyridazine-3-carboxylate
CID 16839626
ethyl 1-(4-fluorophenyl)-6-oxo-4-(4-phenylbutanoylamino)pyridazine-3-carboxylate
CID 16896989
ethyl 4-[(3-fluorobenzoyl)amino]-1-(2-methylphenyl)-6-oxopyridazine-3-carboxylate
CID 16839357

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4-chloro-3-nitrobenzoyl)amino]-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate?
The IUPAC name of ethyl 4-[(4-chloro-3-nitrobenzoyl)amino]-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate (CID 16839554) is ethyl 4-[(4-chloro-3-nitrobenzoyl)amino]-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate.
What is the SMILES notation for ethyl 4-[(4-chloro-3-nitrobenzoyl)amino]-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate?
The canonical SMILES for ethyl 4-[(4-chloro-3-nitrobenzoyl)amino]-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate is CCOC(=O)c1nn(-c2ccc(F)cc2)c(=O)cc1NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of ethyl 4-[(4-chloro-3-nitrobenzoyl)amino]-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate?
The InChIKey is HELLUIPZXVXILC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClFN4O6/c1-2-32-20(29)18-15(10-17(27)25(24-18)13-6-4-12(22)5-7-13)23-19(28)11-3-8-14(21)16(9-11)26(30)31/h3-10H,2H2,1H3,(H,23,28).
What are the key properties of ethyl 4-[(4-chloro-3-nitrobenzoyl)amino]-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate?
ethyl 4-[(4-chloro-3-nitrobenzoyl)amino]-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate has a molecular weight of 460.81 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4-chloro-3-nitrobenzoyl)amino]-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate is sourced from PubChem (CID 16839554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).