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

C22H19N5O4 — CID 126073396

IUPAC5-cyano-1-(4-methoxyphenyl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-4-methyl-6-oxopyridazine-3-carboxamide
SMILESCOc1ccc(/C=N/NC(=O)c2nn(-c3ccc(OC)cc3)c(=O)c(C#N)c2C)cc1
InChIInChI=1S/C22H19N5O4/c1-14-19(12-23)22(29)27(16-6-10-18(31-3)11-7-16)26-20(14)21(28)25-24-13-15-4-8-17(30-2)9-5-15/h4-11,13H,1-3H3,(H,25,28)/b24-13+
InChIKeyITZLCBBISAEIQR-ZMOGYAJESA-N
MW417.43 g/mol
LogP2.19
Rot. Bonds6

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

5-cyano-1-(4-methoxyphenyl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-4-methyl-6-oxopyridazine-3-carboxamide (PubChem CID 126073396) has the molecular formula C22H19N5O4 and a molecular weight of 417.43 g/mol. Its IUPAC name is 5-cyano-1-(4-methoxyphenyl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-4-methyl-6-oxopyridazine-3-carboxamide.

Molecular Properties

Compound Name5-cyano-1-(4-methoxyphenyl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-4-methyl-6-oxopyridazine-3-carboxamide
PubChem CID126073396
Molecular FormulaC22H19N5O4
Molecular Weight417.43 g/mol
Exact Mass417.14
IUPAC Name5-cyano-1-(4-methoxyphenyl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-4-methyl-6-oxopyridazine-3-carboxamide
SMILESCOc1ccc(/C=N/NC(=O)c2nn(-c3ccc(OC)cc3)c(=O)c(C#N)c2C)cc1
InChIInChI=1S/C22H19N5O4/c1-14-19(12-23)22(29)27(16-6-10-18(31-3)11-7-16)26-20(14)21(28)25-24-13-15-4-8-17(30-2)9-5-15/h4-11,13H,1-3H3,(H,25,28)/b24-13+
InChIKeyITZLCBBISAEIQR-ZMOGYAJESA-N
XLogP2.19
TPSA118.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.43
LogP ≤ 52.19
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

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
5-cyano-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1-(4-methoxyphenyl)-4-methyl-6-oxopyridazine-3-carboxamide
CID 135590131
5-cyano-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1-(4-methoxyphenyl)-4-methyl-6-oxopyridazine-3-carboxamide
CID 135642987
4-[(E)-[[5-cyano-4-methyl-1-(4-methylphenyl)-6-oxopyridazine-3-carbonyl]hydrazinylidene]methyl]benzoic acid
CID 126071603
5-cyano-1-(4-ethoxyphenyl)-4-methyl-6-oxo-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]pyridazine-3-carboxamide
CID 126066173
1-(4-chlorophenyl)-5-cyano-N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-4-methyl-6-oxopyridazine-3-carboxamide
CID 126064863
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
1-(4-chlorophenyl)-5-cyano-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-4-methyl-6-oxopyridazine-3-carboxamide
CID 126066526
5-cyano-N-[(E)-(3,4-dichlorophenyl)methylideneamino]-1-(4-fluorophenyl)-4-methyl-6-oxopyridazine-3-carboxamide
CID 126067225
5-cyano-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-1-(4-ethylphenyl)-4-methyl-6-oxopyridazine-3-carboxamide
CID 126068454

Frequently Asked Questions

What is the IUPAC name of 5-cyano-1-(4-methoxyphenyl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-4-methyl-6-oxopyridazine-3-carboxamide?
The IUPAC name of 5-cyano-1-(4-methoxyphenyl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-4-methyl-6-oxopyridazine-3-carboxamide (CID 126073396) is 5-cyano-1-(4-methoxyphenyl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-4-methyl-6-oxopyridazine-3-carboxamide.
What is the SMILES notation for 5-cyano-1-(4-methoxyphenyl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-4-methyl-6-oxopyridazine-3-carboxamide?
The canonical SMILES for 5-cyano-1-(4-methoxyphenyl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-4-methyl-6-oxopyridazine-3-carboxamide is COc1ccc(/C=N/NC(=O)c2nn(-c3ccc(OC)cc3)c(=O)c(C#N)c2C)cc1.
What is the InChIKey of 5-cyano-1-(4-methoxyphenyl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-4-methyl-6-oxopyridazine-3-carboxamide?
The InChIKey is ITZLCBBISAEIQR-ZMOGYAJESA-N. The full InChI is InChI=1S/C22H19N5O4/c1-14-19(12-23)22(29)27(16-6-10-18(31-3)11-7-16)26-20(14)21(28)25-24-13-15-4-8-17(30-2)9-5-15/h4-11,13H,1-3H3,(H,25,28)/b24-13+.
What are the key properties of 5-cyano-1-(4-methoxyphenyl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-4-methyl-6-oxopyridazine-3-carboxamide?
5-cyano-1-(4-methoxyphenyl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-4-methyl-6-oxopyridazine-3-carboxamide has a molecular weight of 417.43 g/mol, XLogP of 2.19, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-1-(4-methoxyphenyl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-4-methyl-6-oxopyridazine-3-carboxamide is sourced from PubChem (CID 126073396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).