1-(3-chloro-4-methylphenyl)-5-cyano-N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-4-methyl-6-oxopyridazine-3-carboxamide

C23H20ClN5O4 — CID 126065724

IUPAC1-(3-chloro-4-methylphenyl)-5-cyano-N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-4-methyl-6-oxopyridazine-3-carboxamide
SMILESCOc1ccc(/C=N/NC(=O)c2nn(-c3ccc(C)c(Cl)c3)c(=O)c(C#N)c2C)c(OC)c1
InChIInChI=1S/C23H20ClN5O4/c1-13-5-7-16(9-19(13)24)29-23(31)18(11-25)14(2)21(28-29)22(30)27-26-12-15-6-8-17(32-3)10-20(15)33-4/h5-10,12H,1-4H3,(H,27,30)/b26-12+
InChIKeyWMDVJJHNBNZJDK-RPPGKUMJSA-N
MW465.90 g/mol
LogP3.16
Rot. Bonds6

About 1-(3-chloro-4-methylphenyl)-5-cyano-N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-4-methyl-6-oxopyridazine-3-carboxamide

1-(3-chloro-4-methylphenyl)-5-cyano-N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-4-methyl-6-oxopyridazine-3-carboxamide (PubChem CID 126065724) has the molecular formula C23H20ClN5O4 and a molecular weight of 465.90 g/mol. Its IUPAC name is 1-(3-chloro-4-methylphenyl)-5-cyano-N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-4-methyl-6-oxopyridazine-3-carboxamide.

Molecular Properties

Compound Name1-(3-chloro-4-methylphenyl)-5-cyano-N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-4-methyl-6-oxopyridazine-3-carboxamide
PubChem CID126065724
Molecular FormulaC23H20ClN5O4
Molecular Weight465.90 g/mol
Exact Mass465.12
IUPAC Name1-(3-chloro-4-methylphenyl)-5-cyano-N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-4-methyl-6-oxopyridazine-3-carboxamide
SMILESCOc1ccc(/C=N/NC(=O)c2nn(-c3ccc(C)c(Cl)c3)c(=O)c(C#N)c2C)c(OC)c1
InChIInChI=1S/C23H20ClN5O4/c1-13-5-7-16(9-19(13)24)29-23(31)18(11-25)14(2)21(28-29)22(30)27-26-12-15-6-8-17(32-3)10-20(15)33-4/h5-10,12H,1-4H3,(H,27,30)/b26-12+
InChIKeyWMDVJJHNBNZJDK-RPPGKUMJSA-N
XLogP3.16
TPSA118.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.90
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

1-(4-chlorophenyl)-5-cyano-N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-4-methyl-6-oxopyridazine-3-carboxamide
CID 126064863
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-4-methyl-6-oxo-N-[(Z)-pyridin-2-ylmethylideneamino]pyridazine-3-carboxamide
CID 126066753
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-methoxyphenyl)-4-methyl-6-oxo-N-(pyridin-4-ylmethylideneamino)pyridazine-3-carboxamide
CID 1280129
5-cyano-N-[(E)-(4-fluorophenyl)methylideneamino]-1-(4-methoxyphenyl)-4-methyl-6-oxopyridazine-3-carboxamide
CID 126058810
N-[(E)-(2-chlorophenyl)methylideneamino]-5-cyano-1-(4-ethoxyphenyl)-4-methyl-6-oxopyridazine-3-carboxamide
CID 126067039
5-cyano-1-(3,4-dimethylphenyl)-4-methyl-6-oxo-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]pyridazine-3-carboxamide
CID 126064936
5-cyano-1-(4-ethoxyphenyl)-N-[(E)-(2-ethoxyphenyl)methylideneamino]-4-methyl-6-oxopyridazine-3-carboxamide
CID 126064981
5-cyano-N-[(E)-(3,4-dichlorophenyl)methylideneamino]-1-(4-ethoxyphenyl)-4-methyl-6-oxopyridazine-3-carboxamide
CID 126063677
5-cyano-N-[(E)-3,4-didehydronaphthalen-1-ylmethylideneamino]-1-(4-methoxyphenyl)-4-methyl-6-oxopyridazine-3-carboxamide
CID 126064633
5-cyano-1-(3,4-dimethylphenyl)-4-methyl-6-oxo-N-[(E)-pyridin-3-ylmethylideneamino]pyridazine-3-carboxamide
CID 126060864

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methylphenyl)-5-cyano-N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-4-methyl-6-oxopyridazine-3-carboxamide?
The IUPAC name of 1-(3-chloro-4-methylphenyl)-5-cyano-N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-4-methyl-6-oxopyridazine-3-carboxamide (CID 126065724) is 1-(3-chloro-4-methylphenyl)-5-cyano-N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-4-methyl-6-oxopyridazine-3-carboxamide.
What is the SMILES notation for 1-(3-chloro-4-methylphenyl)-5-cyano-N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-4-methyl-6-oxopyridazine-3-carboxamide?
The canonical SMILES for 1-(3-chloro-4-methylphenyl)-5-cyano-N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-4-methyl-6-oxopyridazine-3-carboxamide is COc1ccc(/C=N/NC(=O)c2nn(-c3ccc(C)c(Cl)c3)c(=O)c(C#N)c2C)c(OC)c1.
What is the InChIKey of 1-(3-chloro-4-methylphenyl)-5-cyano-N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-4-methyl-6-oxopyridazine-3-carboxamide?
The InChIKey is WMDVJJHNBNZJDK-RPPGKUMJSA-N. The full InChI is InChI=1S/C23H20ClN5O4/c1-13-5-7-16(9-19(13)24)29-23(31)18(11-25)14(2)21(28-29)22(30)27-26-12-15-6-8-17(32-3)10-20(15)33-4/h5-10,12H,1-4H3,(H,27,30)/b26-12+.
What are the key properties of 1-(3-chloro-4-methylphenyl)-5-cyano-N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-4-methyl-6-oxopyridazine-3-carboxamide?
1-(3-chloro-4-methylphenyl)-5-cyano-N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-4-methyl-6-oxopyridazine-3-carboxamide has a molecular weight of 465.90 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methylphenyl)-5-cyano-N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-4-methyl-6-oxopyridazine-3-carboxamide is sourced from PubChem (CID 126065724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).