ethyl 4-[(2,4-dichlorobenzoyl)amino]-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate

C21H17Cl2N3O4 — CID 16839500

IUPACethyl 4-[(2,4-dichlorobenzoyl)amino]-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(C)cc2)c(=O)cc1NC(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C21H17Cl2N3O4/c1-3-30-21(29)19-17(24-20(28)15-9-6-13(22)10-16(15)23)11-18(27)26(25-19)14-7-4-12(2)5-8-14/h4-11H,3H2,1-2H3,(H,24,28)
InChIKeyDFXQMMAQLVFAQH-UHFFFAOYSA-N
MW446.29 g/mol
LogP4.28
Rot. Bonds5

About ethyl 4-[(2,4-dichlorobenzoyl)amino]-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate

ethyl 4-[(2,4-dichlorobenzoyl)amino]-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate (PubChem CID 16839500) has the molecular formula C21H17Cl2N3O4 and a molecular weight of 446.29 g/mol. Its IUPAC name is ethyl 4-[(2,4-dichlorobenzoyl)amino]-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(2,4-dichlorobenzoyl)amino]-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate
PubChem CID16839500
Molecular FormulaC21H17Cl2N3O4
Molecular Weight446.29 g/mol
Exact Mass445.06
IUPAC Nameethyl 4-[(2,4-dichlorobenzoyl)amino]-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(C)cc2)c(=O)cc1NC(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C21H17Cl2N3O4/c1-3-30-21(29)19-17(24-20(28)15-9-6-13(22)10-16(15)23)11-18(27)26(25-19)14-7-4-12(2)5-8-14/h4-11H,3H2,1-2H3,(H,24,28)
InChIKeyDFXQMMAQLVFAQH-UHFFFAOYSA-N
XLogP4.28
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.29
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 1-(4-methylphenyl)-6-oxo-4-[[2-(trifluoromethyl)benzoyl]amino]pyridazine-3-carboxylate
CID 16839491
ethyl 1-(4-methylphenyl)-6-oxo-4-[(2-oxochromene-3-carbonyl)amino]pyridazine-3-carboxylate
CID 16839527
2-[(3-ethoxycarbonyl-6-oxo-1-phenylpyridazin-4-yl)carbamoyl]benzoic acid
CID 16802214
ethyl 4-(3-methylbutanoylamino)-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate
CID 16839474
ethyl 4-(2,5-dichlorophenyl)sulfonyloxy-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate
CID 43993040
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-[(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 4-(3-chlorophenyl)sulfonyloxy-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate
CID 18579698
ethyl 4-[(4-iodobenzoyl)amino]-6-oxo-1-phenylpyridazine-3-carboxylate
CID 16839322
ethyl 4-(cycloheptylamino)-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate
CID 20933517

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2,4-dichlorobenzoyl)amino]-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate?
The IUPAC name of ethyl 4-[(2,4-dichlorobenzoyl)amino]-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate (CID 16839500) is ethyl 4-[(2,4-dichlorobenzoyl)amino]-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate.
What is the SMILES notation for ethyl 4-[(2,4-dichlorobenzoyl)amino]-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate?
The canonical SMILES for ethyl 4-[(2,4-dichlorobenzoyl)amino]-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate is CCOC(=O)c1nn(-c2ccc(C)cc2)c(=O)cc1NC(=O)c1ccc(Cl)cc1Cl.
What is the InChIKey of ethyl 4-[(2,4-dichlorobenzoyl)amino]-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate?
The InChIKey is DFXQMMAQLVFAQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl2N3O4/c1-3-30-21(29)19-17(24-20(28)15-9-6-13(22)10-16(15)23)11-18(27)26(25-19)14-7-4-12(2)5-8-14/h4-11H,3H2,1-2H3,(H,24,28).
What are the key properties of ethyl 4-[(2,4-dichlorobenzoyl)amino]-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate?
ethyl 4-[(2,4-dichlorobenzoyl)amino]-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate has a molecular weight of 446.29 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2,4-dichlorobenzoyl)amino]-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate is sourced from PubChem (CID 16839500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).