1-(3-chloro-4-methylphenyl)-5-cyano-4-methyl-6-oxo-N-[(Z)-pyridin-2-ylmethylideneamino]pyridazine-3-carboxamide

C20H15ClN6O2 — CID 126066753

IUPAC1-(3-chloro-4-methylphenyl)-5-cyano-4-methyl-6-oxo-N-[(Z)-pyridin-2-ylmethylideneamino]pyridazine-3-carboxamide
SMILESCc1ccc(-n2nc(C(=O)N/N=C\c3ccccn3)c(C)c(C#N)c2=O)cc1Cl
InChIInChI=1S/C20H15ClN6O2/c1-12-6-7-15(9-17(12)21)27-20(29)16(10-22)13(2)18(26-27)19(28)25-24-11-14-5-3-4-8-23-14/h3-9,11H,1-2H3,(H,25,28)/b24-11-
InChIKeyQYMJCLUOBYWHAA-MYKKPKGFSA-N
MW406.83 g/mol
LogP2.53
Rot. Bonds4

About 1-(3-chloro-4-methylphenyl)-5-cyano-4-methyl-6-oxo-N-[(Z)-pyridin-2-ylmethylideneamino]pyridazine-3-carboxamide

1-(3-chloro-4-methylphenyl)-5-cyano-4-methyl-6-oxo-N-[(Z)-pyridin-2-ylmethylideneamino]pyridazine-3-carboxamide (PubChem CID 126066753) has the molecular formula C20H15ClN6O2 and a molecular weight of 406.83 g/mol. Its IUPAC name is 1-(3-chloro-4-methylphenyl)-5-cyano-4-methyl-6-oxo-N-[(Z)-pyridin-2-ylmethylideneamino]pyridazine-3-carboxamide.

Molecular Properties

Compound Name1-(3-chloro-4-methylphenyl)-5-cyano-4-methyl-6-oxo-N-[(Z)-pyridin-2-ylmethylideneamino]pyridazine-3-carboxamide
PubChem CID126066753
Molecular FormulaC20H15ClN6O2
Molecular Weight406.83 g/mol
Exact Mass406.09
IUPAC Name1-(3-chloro-4-methylphenyl)-5-cyano-4-methyl-6-oxo-N-[(Z)-pyridin-2-ylmethylideneamino]pyridazine-3-carboxamide
SMILESCc1ccc(-n2nc(C(=O)N/N=C\c3ccccn3)c(C)c(C#N)c2=O)cc1Cl
InChIInChI=1S/C20H15ClN6O2/c1-12-6-7-15(9-17(12)21)27-20(29)16(10-22)13(2)18(26-27)19(28)25-24-11-14-5-3-4-8-23-14/h3-9,11H,1-2H3,(H,25,28)/b24-11-
InChIKeyQYMJCLUOBYWHAA-MYKKPKGFSA-N
XLogP2.53
TPSA113.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.83
LogP ≤ 52.53
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

1-(3-chloro-4-methylphenyl)-5-cyano-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-4-methyl-6-oxopyridazine-3-carboxamide
CID 135590133
1-(3-chloro-4-methylphenyl)-5-cyano-N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-4-methyl-6-oxopyridazine-3-carboxamide
CID 126065724
5-cyano-1-(3,4-dimethylphenyl)-4-methyl-6-oxo-N-[(E)-pyridin-3-ylmethylideneamino]pyridazine-3-carboxamide
CID 126060864
5-cyano-1-(3,4-dimethylphenyl)-4-methyl-6-oxo-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]pyridazine-3-carboxamide
CID 126064936
5-cyano-N-[(E)-(3,4-dichlorophenyl)methylideneamino]-1-(4-fluorophenyl)-4-methyl-6-oxopyridazine-3-carboxamide
CID 126067225
5-cyano-1-(3,4-dimethylphenyl)-4-methyl-N-[(E)-naphthalen-1-ylmethylideneamino]-6-oxopyridazine-3-carboxamide
CID 126226679
N-[(E)-anthracen-9-ylmethylideneamino]-1-(4-chlorophenyl)-5-cyano-4-methyl-6-oxopyridazine-3-carboxamide
CID 40932509
N-[(E)-(2-chlorophenyl)methylideneamino]-5-cyano-1-(4-ethoxyphenyl)-4-methyl-6-oxopyridazine-3-carboxamide
CID 126067039
5-cyano-N-[(E)-(3,4-dichlorophenyl)methylideneamino]-1-(4-ethoxyphenyl)-4-methyl-6-oxopyridazine-3-carboxamide
CID 126063677
5-cyano-N-[(E)-(2,4-dichlorophenyl)methylideneamino]-4-methyl-1-(2-methylphenyl)-6-oxopyridazine-3-carboxamide
CID 126073546
1-(4-chlorophenyl)-5-cyano-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-4-methyl-6-oxopyridazine-3-carboxamide
CID 137138076
5-cyano-1-(4-ethoxyphenyl)-N-[(E)-(2-ethoxyphenyl)methylideneamino]-4-methyl-6-oxopyridazine-3-carboxamide
CID 126064981

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methylphenyl)-5-cyano-4-methyl-6-oxo-N-[(Z)-pyridin-2-ylmethylideneamino]pyridazine-3-carboxamide?
The IUPAC name of 1-(3-chloro-4-methylphenyl)-5-cyano-4-methyl-6-oxo-N-[(Z)-pyridin-2-ylmethylideneamino]pyridazine-3-carboxamide (CID 126066753) is 1-(3-chloro-4-methylphenyl)-5-cyano-4-methyl-6-oxo-N-[(Z)-pyridin-2-ylmethylideneamino]pyridazine-3-carboxamide.
What is the SMILES notation for 1-(3-chloro-4-methylphenyl)-5-cyano-4-methyl-6-oxo-N-[(Z)-pyridin-2-ylmethylideneamino]pyridazine-3-carboxamide?
The canonical SMILES for 1-(3-chloro-4-methylphenyl)-5-cyano-4-methyl-6-oxo-N-[(Z)-pyridin-2-ylmethylideneamino]pyridazine-3-carboxamide is Cc1ccc(-n2nc(C(=O)N/N=C\c3ccccn3)c(C)c(C#N)c2=O)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methylphenyl)-5-cyano-4-methyl-6-oxo-N-[(Z)-pyridin-2-ylmethylideneamino]pyridazine-3-carboxamide?
The InChIKey is QYMJCLUOBYWHAA-MYKKPKGFSA-N. The full InChI is InChI=1S/C20H15ClN6O2/c1-12-6-7-15(9-17(12)21)27-20(29)16(10-22)13(2)18(26-27)19(28)25-24-11-14-5-3-4-8-23-14/h3-9,11H,1-2H3,(H,25,28)/b24-11-.
What are the key properties of 1-(3-chloro-4-methylphenyl)-5-cyano-4-methyl-6-oxo-N-[(Z)-pyridin-2-ylmethylideneamino]pyridazine-3-carboxamide?
1-(3-chloro-4-methylphenyl)-5-cyano-4-methyl-6-oxo-N-[(Z)-pyridin-2-ylmethylideneamino]pyridazine-3-carboxamide has a molecular weight of 406.83 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methylphenyl)-5-cyano-4-methyl-6-oxo-N-[(Z)-pyridin-2-ylmethylideneamino]pyridazine-3-carboxamide is sourced from PubChem (CID 126066753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).