5-cyano-N-[(E)-(3,4-dichlorophenyl)methylideneamino]-1-(4-ethoxyphenyl)-4-methyl-6-oxopyridazine-3-carboxamide

C22H17Cl2N5O3 — CID 126063677

IUPAC5-cyano-N-[(E)-(3,4-dichlorophenyl)methylideneamino]-1-(4-ethoxyphenyl)-4-methyl-6-oxopyridazine-3-carboxamide
SMILESCCOc1ccc(-n2nc(C(=O)N/N=C/c3ccc(Cl)c(Cl)c3)c(C)c(C#N)c2=O)cc1
InChIInChI=1S/C22H17Cl2N5O3/c1-3-32-16-7-5-15(6-8-16)29-22(31)17(11-25)13(2)20(28-29)21(30)27-26-12-14-4-9-18(23)19(24)10-14/h4-10,12H,3H2,1-2H3,(H,27,30)/b26-12+
InChIKeyJONXJQPUDBVVDB-RPPGKUMJSA-N
MW470.32 g/mol
LogP3.88
Rot. Bonds6

About 5-cyano-N-[(E)-(3,4-dichlorophenyl)methylideneamino]-1-(4-ethoxyphenyl)-4-methyl-6-oxopyridazine-3-carboxamide

5-cyano-N-[(E)-(3,4-dichlorophenyl)methylideneamino]-1-(4-ethoxyphenyl)-4-methyl-6-oxopyridazine-3-carboxamide (PubChem CID 126063677) has the molecular formula C22H17Cl2N5O3 and a molecular weight of 470.32 g/mol. Its IUPAC name is 5-cyano-N-[(E)-(3,4-dichlorophenyl)methylideneamino]-1-(4-ethoxyphenyl)-4-methyl-6-oxopyridazine-3-carboxamide.

Molecular Properties

Compound Name5-cyano-N-[(E)-(3,4-dichlorophenyl)methylideneamino]-1-(4-ethoxyphenyl)-4-methyl-6-oxopyridazine-3-carboxamide
PubChem CID126063677
Molecular FormulaC22H17Cl2N5O3
Molecular Weight470.32 g/mol
Exact Mass469.07
IUPAC Name5-cyano-N-[(E)-(3,4-dichlorophenyl)methylideneamino]-1-(4-ethoxyphenyl)-4-methyl-6-oxopyridazine-3-carboxamide
SMILESCCOc1ccc(-n2nc(C(=O)N/N=C/c3ccc(Cl)c(Cl)c3)c(C)c(C#N)c2=O)cc1
InChIInChI=1S/C22H17Cl2N5O3/c1-3-32-16-7-5-15(6-8-16)29-22(31)17(11-25)13(2)20(28-29)21(30)27-26-12-14-4-9-18(23)19(24)10-14/h4-10,12H,3H2,1-2H3,(H,27,30)/b26-12+
InChIKeyJONXJQPUDBVVDB-RPPGKUMJSA-N
XLogP3.88
TPSA109.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.32
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_D(5)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-cyano-1-(4-ethoxyphenyl)-4-methyl-6-oxo-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]pyridazine-3-carboxamide
CID 126066173
5-cyano-N-[(E)-(3,4-dichlorophenyl)methylideneamino]-1-(4-fluorophenyl)-4-methyl-6-oxopyridazine-3-carboxamide
CID 126067225
N-[(E)-(2-chlorophenyl)methylideneamino]-5-cyano-1-(4-ethoxyphenyl)-4-methyl-6-oxopyridazine-3-carboxamide
CID 126067039
1-(4-chlorophenyl)-5-cyano-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-4-methyl-6-oxopyridazine-3-carboxamide
CID 137138076
5-cyano-1-(4-methoxyphenyl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-4-methyl-6-oxopyridazine-3-carboxamide
CID 126073396
1-(3-chloro-4-methylphenyl)-5-cyano-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-4-methyl-6-oxopyridazine-3-carboxamide
CID 135590133
5-cyano-1-(4-ethoxyphenyl)-N-[(E)-(2-ethoxyphenyl)methylideneamino]-4-methyl-6-oxopyridazine-3-carboxamide
CID 126064981
5-cyano-1-(4-ethoxyphenyl)-N-(furan-2-ylmethylideneamino)-4-methyl-6-oxopyridazine-3-carboxamide
CID 1278462
5-cyano-N-[(E)-(4-fluorophenyl)methylideneamino]-1-(4-methoxyphenyl)-4-methyl-6-oxopyridazine-3-carboxamide
CID 126058810
5-cyano-1-(4-methoxyphenyl)-4-methyl-6-oxo-N-(pyridin-4-ylmethylideneamino)pyridazine-3-carboxamide
CID 1280129
1-(4-chlorophenyl)-5-cyano-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-4-methyl-6-oxopyridazine-3-carboxamide
CID 126066526
4-[(E)-[[5-cyano-4-methyl-1-(4-methylphenyl)-6-oxopyridazine-3-carbonyl]hydrazinylidene]methyl]benzoic acid
CID 126071603

Frequently Asked Questions

What is the IUPAC name of 5-cyano-N-[(E)-(3,4-dichlorophenyl)methylideneamino]-1-(4-ethoxyphenyl)-4-methyl-6-oxopyridazine-3-carboxamide?
The IUPAC name of 5-cyano-N-[(E)-(3,4-dichlorophenyl)methylideneamino]-1-(4-ethoxyphenyl)-4-methyl-6-oxopyridazine-3-carboxamide (CID 126063677) is 5-cyano-N-[(E)-(3,4-dichlorophenyl)methylideneamino]-1-(4-ethoxyphenyl)-4-methyl-6-oxopyridazine-3-carboxamide.
What is the SMILES notation for 5-cyano-N-[(E)-(3,4-dichlorophenyl)methylideneamino]-1-(4-ethoxyphenyl)-4-methyl-6-oxopyridazine-3-carboxamide?
The canonical SMILES for 5-cyano-N-[(E)-(3,4-dichlorophenyl)methylideneamino]-1-(4-ethoxyphenyl)-4-methyl-6-oxopyridazine-3-carboxamide is CCOc1ccc(-n2nc(C(=O)N/N=C/c3ccc(Cl)c(Cl)c3)c(C)c(C#N)c2=O)cc1.
What is the InChIKey of 5-cyano-N-[(E)-(3,4-dichlorophenyl)methylideneamino]-1-(4-ethoxyphenyl)-4-methyl-6-oxopyridazine-3-carboxamide?
The InChIKey is JONXJQPUDBVVDB-RPPGKUMJSA-N. The full InChI is InChI=1S/C22H17Cl2N5O3/c1-3-32-16-7-5-15(6-8-16)29-22(31)17(11-25)13(2)20(28-29)21(30)27-26-12-14-4-9-18(23)19(24)10-14/h4-10,12H,3H2,1-2H3,(H,27,30)/b26-12+.
What are the key properties of 5-cyano-N-[(E)-(3,4-dichlorophenyl)methylideneamino]-1-(4-ethoxyphenyl)-4-methyl-6-oxopyridazine-3-carboxamide?
5-cyano-N-[(E)-(3,4-dichlorophenyl)methylideneamino]-1-(4-ethoxyphenyl)-4-methyl-6-oxopyridazine-3-carboxamide has a molecular weight of 470.32 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-N-[(E)-(3,4-dichlorophenyl)methylideneamino]-1-(4-ethoxyphenyl)-4-methyl-6-oxopyridazine-3-carboxamide is sourced from PubChem (CID 126063677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).