5-cyano-1-(3,4-dimethylphenyl)-4-methyl-6-oxo-N-[(E)-pyridin-3-ylmethylideneamino]pyridazine-3-carboxamide

C21H18N6O2 — CID 126060864

IUPAC5-cyano-1-(3,4-dimethylphenyl)-4-methyl-6-oxo-N-[(E)-pyridin-3-ylmethylideneamino]pyridazine-3-carboxamide
SMILESCc1ccc(-n2nc(C(=O)N/N=C/c3cccnc3)c(C)c(C#N)c2=O)cc1C
InChIInChI=1S/C21H18N6O2/c1-13-6-7-17(9-14(13)2)27-21(29)18(10-22)15(3)19(26-27)20(28)25-24-12-16-5-4-8-23-11-16/h4-9,11-12H,1-3H3,(H,25,28)/b24-12+
InChIKeyAETQLRMABBOFQD-WYMPLXKRSA-N
MW386.42 g/mol
LogP2.19
Rot. Bonds4

About 5-cyano-1-(3,4-dimethylphenyl)-4-methyl-6-oxo-N-[(E)-pyridin-3-ylmethylideneamino]pyridazine-3-carboxamide

5-cyano-1-(3,4-dimethylphenyl)-4-methyl-6-oxo-N-[(E)-pyridin-3-ylmethylideneamino]pyridazine-3-carboxamide (PubChem CID 126060864) has the molecular formula C21H18N6O2 and a molecular weight of 386.42 g/mol. Its IUPAC name is 5-cyano-1-(3,4-dimethylphenyl)-4-methyl-6-oxo-N-[(E)-pyridin-3-ylmethylideneamino]pyridazine-3-carboxamide.

Molecular Properties

Compound Name5-cyano-1-(3,4-dimethylphenyl)-4-methyl-6-oxo-N-[(E)-pyridin-3-ylmethylideneamino]pyridazine-3-carboxamide
PubChem CID126060864
Molecular FormulaC21H18N6O2
Molecular Weight386.42 g/mol
Exact Mass386.15
IUPAC Name5-cyano-1-(3,4-dimethylphenyl)-4-methyl-6-oxo-N-[(E)-pyridin-3-ylmethylideneamino]pyridazine-3-carboxamide
SMILESCc1ccc(-n2nc(C(=O)N/N=C/c3cccnc3)c(C)c(C#N)c2=O)cc1C
InChIInChI=1S/C21H18N6O2/c1-13-6-7-17(9-14(13)2)27-21(29)18(10-22)15(3)19(26-27)20(28)25-24-12-16-5-4-8-23-11-16/h4-9,11-12H,1-3H3,(H,25,28)/b24-12+
InChIKeyAETQLRMABBOFQD-WYMPLXKRSA-N
XLogP2.19
TPSA113.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.42
LogP ≤ 52.19
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-(3,4-dimethylphenyl)-4-methyl-6-oxo-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]pyridazine-3-carboxamide
CID 126064936
5-cyano-1-(3,4-dimethylphenyl)-4-methyl-N-[(E)-naphthalen-1-ylmethylideneamino]-6-oxopyridazine-3-carboxamide
CID 126226679
5-cyano-1-(4-methoxyphenyl)-4-methyl-6-oxo-N-(pyridin-4-ylmethylideneamino)pyridazine-3-carboxamide
CID 1280129
1-(3-chloro-4-methylphenyl)-5-cyano-4-methyl-6-oxo-N-[(Z)-pyridin-2-ylmethylideneamino]pyridazine-3-carboxamide
CID 126066753
5-cyano-1-(4-methoxyphenyl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-4-methyl-6-oxopyridazine-3-carboxamide
CID 126073396
4-[(E)-[[5-cyano-4-methyl-1-(4-methylphenyl)-6-oxopyridazine-3-carbonyl]hydrazinylidene]methyl]benzoic acid
CID 126071603
5-cyano-N-[(E)-(3,4-dichlorophenyl)methylideneamino]-1-(4-fluorophenyl)-4-methyl-6-oxopyridazine-3-carboxamide
CID 126067225
1-(4-chlorophenyl)-5-cyano-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-4-methyl-6-oxopyridazine-3-carboxamide
CID 126066526
5-cyano-N-[(E)-(4-fluorophenyl)methylideneamino]-1-(4-methoxyphenyl)-4-methyl-6-oxopyridazine-3-carboxamide
CID 126058810
1-(3-chloro-4-methylphenyl)-5-cyano-N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-4-methyl-6-oxopyridazine-3-carboxamide
CID 126065724
1-(3-chloro-4-methylphenyl)-5-cyano-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-4-methyl-6-oxopyridazine-3-carboxamide
CID 135590133
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-(3,4-dimethylphenyl)-4-methyl-6-oxo-N-[(E)-pyridin-3-ylmethylideneamino]pyridazine-3-carboxamide?
The IUPAC name of 5-cyano-1-(3,4-dimethylphenyl)-4-methyl-6-oxo-N-[(E)-pyridin-3-ylmethylideneamino]pyridazine-3-carboxamide (CID 126060864) is 5-cyano-1-(3,4-dimethylphenyl)-4-methyl-6-oxo-N-[(E)-pyridin-3-ylmethylideneamino]pyridazine-3-carboxamide.
What is the SMILES notation for 5-cyano-1-(3,4-dimethylphenyl)-4-methyl-6-oxo-N-[(E)-pyridin-3-ylmethylideneamino]pyridazine-3-carboxamide?
The canonical SMILES for 5-cyano-1-(3,4-dimethylphenyl)-4-methyl-6-oxo-N-[(E)-pyridin-3-ylmethylideneamino]pyridazine-3-carboxamide is Cc1ccc(-n2nc(C(=O)N/N=C/c3cccnc3)c(C)c(C#N)c2=O)cc1C.
What is the InChIKey of 5-cyano-1-(3,4-dimethylphenyl)-4-methyl-6-oxo-N-[(E)-pyridin-3-ylmethylideneamino]pyridazine-3-carboxamide?
The InChIKey is AETQLRMABBOFQD-WYMPLXKRSA-N. The full InChI is InChI=1S/C21H18N6O2/c1-13-6-7-17(9-14(13)2)27-21(29)18(10-22)15(3)19(26-27)20(28)25-24-12-16-5-4-8-23-11-16/h4-9,11-12H,1-3H3,(H,25,28)/b24-12+.
What are the key properties of 5-cyano-1-(3,4-dimethylphenyl)-4-methyl-6-oxo-N-[(E)-pyridin-3-ylmethylideneamino]pyridazine-3-carboxamide?
5-cyano-1-(3,4-dimethylphenyl)-4-methyl-6-oxo-N-[(E)-pyridin-3-ylmethylideneamino]pyridazine-3-carboxamide has a molecular weight of 386.42 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-1-(3,4-dimethylphenyl)-4-methyl-6-oxo-N-[(E)-pyridin-3-ylmethylideneamino]pyridazine-3-carboxamide is sourced from PubChem (CID 126060864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).