ethyl 1-(4-methylphenyl)-6-oxo-4-[(2-oxochromene-3-carbonyl)amino]pyridazine-3-carboxylate

C24H19N3O6 — CID 16839527

IUPACethyl 1-(4-methylphenyl)-6-oxo-4-[(2-oxochromene-3-carbonyl)amino]pyridazine-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(C)cc2)c(=O)cc1NC(=O)c1cc2ccccc2oc1=O
InChIInChI=1S/C24H19N3O6/c1-3-32-24(31)21-18(13-20(28)27(26-21)16-10-8-14(2)9-11-16)25-22(29)17-12-15-6-4-5-7-19(15)33-23(17)30/h4-13H,3H2,1-2H3,(H,25,29)
InChIKeyFNTOLSFMSFEEGN-UHFFFAOYSA-N
MW445.43 g/mol
LogP3.08
Rot. Bonds5

About ethyl 1-(4-methylphenyl)-6-oxo-4-[(2-oxochromene-3-carbonyl)amino]pyridazine-3-carboxylate

ethyl 1-(4-methylphenyl)-6-oxo-4-[(2-oxochromene-3-carbonyl)amino]pyridazine-3-carboxylate (PubChem CID 16839527) has the molecular formula C24H19N3O6 and a molecular weight of 445.43 g/mol. Its IUPAC name is ethyl 1-(4-methylphenyl)-6-oxo-4-[(2-oxochromene-3-carbonyl)amino]pyridazine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-methylphenyl)-6-oxo-4-[(2-oxochromene-3-carbonyl)amino]pyridazine-3-carboxylate
PubChem CID16839527
Molecular FormulaC24H19N3O6
Molecular Weight445.43 g/mol
Exact Mass445.13
IUPAC Nameethyl 1-(4-methylphenyl)-6-oxo-4-[(2-oxochromene-3-carbonyl)amino]pyridazine-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(C)cc2)c(=O)cc1NC(=O)c1cc2ccccc2oc1=O
InChIInChI=1S/C24H19N3O6/c1-3-32-24(31)21-18(13-20(28)27(26-21)16-10-8-14(2)9-11-16)25-22(29)17-12-15-6-4-5-7-19(15)33-23(17)30/h4-13H,3H2,1-2H3,(H,25,29)
InChIKeyFNTOLSFMSFEEGN-UHFFFAOYSA-N
XLogP3.08
TPSA120.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.43
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

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
2-[(3-ethoxycarbonyl-6-oxo-1-phenylpyridazin-4-yl)carbamoyl]benzoic acid
CID 16802214
ethyl 4-[(2,4-dichlorobenzoyl)amino]-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate
CID 16839500
ethyl 4-[(2-ethoxybenzoyl)amino]-6-oxo-1-phenylpyridazine-3-carboxylate
CID 16802219
ethyl 1-(4-methylphenyl)-6-oxo-4-(2-phenylbutanoylamino)pyridazine-3-carboxylate
CID 16839487
ethyl 1-(4-methylphenyl)-6-oxo-4-(propylamino)pyridazine-3-carboxylate
CID 18571467
ethyl 1-(4-methylphenyl)-6-oxo-4-(2-propylpentanoylamino)pyridazine-3-carboxylate
CID 16839503
ethyl 4-[(4-iodobenzoyl)amino]-6-oxo-1-phenylpyridazine-3-carboxylate
CID 16839322
ethyl 1-methyl-5-[(2-oxochromene-3-carbonyl)amino]pyrazole-4-carboxylate
CID 108738738
ethyl 4-(furan-2-ylmethylamino)-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate
CID 16801946
ethyl 4-(2-ethylbutanoylamino)-6-oxo-1-phenylpyridazine-3-carboxylate
CID 16839303

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-methylphenyl)-6-oxo-4-[(2-oxochromene-3-carbonyl)amino]pyridazine-3-carboxylate?
The IUPAC name of ethyl 1-(4-methylphenyl)-6-oxo-4-[(2-oxochromene-3-carbonyl)amino]pyridazine-3-carboxylate (CID 16839527) is ethyl 1-(4-methylphenyl)-6-oxo-4-[(2-oxochromene-3-carbonyl)amino]pyridazine-3-carboxylate.
What is the SMILES notation for ethyl 1-(4-methylphenyl)-6-oxo-4-[(2-oxochromene-3-carbonyl)amino]pyridazine-3-carboxylate?
The canonical SMILES for ethyl 1-(4-methylphenyl)-6-oxo-4-[(2-oxochromene-3-carbonyl)amino]pyridazine-3-carboxylate is CCOC(=O)c1nn(-c2ccc(C)cc2)c(=O)cc1NC(=O)c1cc2ccccc2oc1=O.
What is the InChIKey of ethyl 1-(4-methylphenyl)-6-oxo-4-[(2-oxochromene-3-carbonyl)amino]pyridazine-3-carboxylate?
The InChIKey is FNTOLSFMSFEEGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N3O6/c1-3-32-24(31)21-18(13-20(28)27(26-21)16-10-8-14(2)9-11-16)25-22(29)17-12-15-6-4-5-7-19(15)33-23(17)30/h4-13H,3H2,1-2H3,(H,25,29).
What are the key properties of ethyl 1-(4-methylphenyl)-6-oxo-4-[(2-oxochromene-3-carbonyl)amino]pyridazine-3-carboxylate?
ethyl 1-(4-methylphenyl)-6-oxo-4-[(2-oxochromene-3-carbonyl)amino]pyridazine-3-carboxylate has a molecular weight of 445.43 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-methylphenyl)-6-oxo-4-[(2-oxochromene-3-carbonyl)amino]pyridazine-3-carboxylate is sourced from PubChem (CID 16839527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).