dimethyl 5-[[1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carbonyl]amino]benzene-1,3-dicarboxylate

C22H18ClN3O6 — CID 27667598

IUPACdimethyl 5-[[1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carbonyl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)c2nn(-c3ccc(Cl)cc3)c(C)cc2=O)cc(C(=O)OC)c1
InChIInChI=1S/C22H18ClN3O6/c1-12-8-18(27)19(25-26(12)17-6-4-15(23)5-7-17)20(28)24-16-10-13(21(29)31-2)9-14(11-16)22(30)32-3/h4-11H,1-3H3,(H,24,28)
InChIKeyHRHXDCKCIAKDQU-UHFFFAOYSA-N
MW455.85 g/mol
LogP3.02
Rot. Bonds5

About dimethyl 5-[[1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carbonyl]amino]benzene-1,3-dicarboxylate

dimethyl 5-[[1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carbonyl]amino]benzene-1,3-dicarboxylate (PubChem CID 27667598) has the molecular formula C22H18ClN3O6 and a molecular weight of 455.85 g/mol. Its IUPAC name is dimethyl 5-[[1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carbonyl]amino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[[1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carbonyl]amino]benzene-1,3-dicarboxylate
PubChem CID27667598
Molecular FormulaC22H18ClN3O6
Molecular Weight455.85 g/mol
Exact Mass455.09
IUPAC Namedimethyl 5-[[1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carbonyl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)c2nn(-c3ccc(Cl)cc3)c(C)cc2=O)cc(C(=O)OC)c1
InChIInChI=1S/C22H18ClN3O6/c1-12-8-18(27)19(25-26(12)17-6-4-15(23)5-7-17)20(28)24-16-10-13(21(29)31-2)9-14(11-16)22(30)32-3/h4-11H,1-3H3,(H,24,28)
InChIKeyHRHXDCKCIAKDQU-UHFFFAOYSA-N
XLogP3.02
TPSA116.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.85
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze dimethyl 5-[[1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carbonyl]amino]benzene-1,3-dicarboxylate with MolForge

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Related Compounds

1-(4-chlorophenyl)-N-(4-ethylphenyl)-6-methyl-4-oxopyridazine-3-carboxamide
CID 9077968
1-(4-chlorophenyl)-N-(3,4-dimethylphenyl)-6-methyl-4-oxopyridazine-3-carboxamide
CID 9191703
methyl 5-[[1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carbonyl]amino]-2,4-difluorobenzoate
CID 24659358
N-(5-chloro-2-methoxyphenyl)-1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxamide
CID 9191963
1-(4-chlorophenyl)-N-(3,4-diethoxyphenyl)-6-methyl-4-oxopyridazine-3-carboxamide
CID 27674757
1-(4-chlorophenyl)-N-(4-ethoxy-3-methoxyphenyl)-6-methyl-4-oxopyridazine-3-carboxamide
CID 8530886
methyl 2-chloro-5-[(6-methyl-4-oxo-1-phenylpyridazine-3-carbonyl)amino]benzoate
CID 34161619
1-(4-chlorophenyl)-N-[3-(methanesulfonamido)phenyl]-6-methyl-4-oxopyridazine-3-carboxamide
CID 38323508
N'-(3-chlorobenzoyl)-1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carbohydrazide
CID 27669104
N-[3-chloro-2-(dimethylamino)phenyl]-1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxamide
CID 46458084
N-(6-chloro-1,3-benzothiazol-2-yl)-1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxamide
CID 27668271
1-(4-chlorophenyl)-N-(2,5-diethoxyphenyl)-6-methyl-4-oxopyridazine-3-carboxamide
CID 27676187

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[[1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carbonyl]amino]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[[1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carbonyl]amino]benzene-1,3-dicarboxylate (CID 27667598) is dimethyl 5-[[1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carbonyl]amino]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[[1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carbonyl]amino]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[[1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carbonyl]amino]benzene-1,3-dicarboxylate is COC(=O)c1cc(NC(=O)c2nn(-c3ccc(Cl)cc3)c(C)cc2=O)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-[[1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carbonyl]amino]benzene-1,3-dicarboxylate?
The InChIKey is HRHXDCKCIAKDQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN3O6/c1-12-8-18(27)19(25-26(12)17-6-4-15(23)5-7-17)20(28)24-16-10-13(21(29)31-2)9-14(11-16)22(30)32-3/h4-11H,1-3H3,(H,24,28).
What are the key properties of dimethyl 5-[[1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carbonyl]amino]benzene-1,3-dicarboxylate?
dimethyl 5-[[1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carbonyl]amino]benzene-1,3-dicarboxylate has a molecular weight of 455.85 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[[1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carbonyl]amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 27667598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).