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

C21H15Cl2N5O2 — CID 126073546

IUPAC5-cyano-N-[(E)-(2,4-dichlorophenyl)methylideneamino]-4-methyl-1-(2-methylphenyl)-6-oxopyridazine-3-carboxamide
SMILESCc1ccccc1-n1nc(C(=O)N/N=C/c2ccc(Cl)cc2Cl)c(C)c(C#N)c1=O
InChIInChI=1S/C21H15Cl2N5O2/c1-12-5-3-4-6-18(12)28-21(30)16(10-24)13(2)19(27-28)20(29)26-25-11-14-7-8-15(22)9-17(14)23/h3-9,11H,1-2H3,(H,26,29)/b25-11+
InChIKeyJQKBDNBGSPGGHJ-OPEKNORGSA-N
MW440.29 g/mol
LogP3.79
Rot. Bonds4

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

5-cyano-N-[(E)-(2,4-dichlorophenyl)methylideneamino]-4-methyl-1-(2-methylphenyl)-6-oxopyridazine-3-carboxamide (PubChem CID 126073546) has the molecular formula C21H15Cl2N5O2 and a molecular weight of 440.29 g/mol. Its IUPAC name is 5-cyano-N-[(E)-(2,4-dichlorophenyl)methylideneamino]-4-methyl-1-(2-methylphenyl)-6-oxopyridazine-3-carboxamide.

Molecular Properties

Compound Name5-cyano-N-[(E)-(2,4-dichlorophenyl)methylideneamino]-4-methyl-1-(2-methylphenyl)-6-oxopyridazine-3-carboxamide
PubChem CID126073546
Molecular FormulaC21H15Cl2N5O2
Molecular Weight440.29 g/mol
Exact Mass439.06
IUPAC Name5-cyano-N-[(E)-(2,4-dichlorophenyl)methylideneamino]-4-methyl-1-(2-methylphenyl)-6-oxopyridazine-3-carboxamide
SMILESCc1ccccc1-n1nc(C(=O)N/N=C/c2ccc(Cl)cc2Cl)c(C)c(C#N)c1=O
InChIInChI=1S/C21H15Cl2N5O2/c1-12-5-3-4-6-18(12)28-21(30)16(10-24)13(2)19(27-28)20(29)26-25-11-14-7-8-15(22)9-17(14)23/h3-9,11H,1-2H3,(H,26,29)/b25-11+
InChIKeyJQKBDNBGSPGGHJ-OPEKNORGSA-N
XLogP3.79
TPSA100.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.29
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-4-methyl-1-(2-methylphenyl)-6-oxo-N-[(4-propan-2-ylphenyl)methylideneamino]pyridazine-3-carboxamide
CID 40931931
N-[(E)-anthracen-9-ylmethylideneamino]-1-(4-chlorophenyl)-5-cyano-4-methyl-6-oxopyridazine-3-carboxamide
CID 40932509
1-(4-chlorophenyl)-5-cyano-N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-4-methyl-6-oxopyridazine-3-carboxamide
CID 126064863
N-[(E)-(2-chlorophenyl)methylideneamino]-5-cyano-1-(4-ethoxyphenyl)-4-methyl-6-oxopyridazine-3-carboxamide
CID 126067039
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)-(2,4-dimethoxyphenyl)methylideneamino]-4-methyl-6-oxopyridazine-3-carboxamide
CID 126065724
5-cyano-1-(3,4-dimethylphenyl)-4-methyl-N-[(E)-naphthalen-1-ylmethylideneamino]-6-oxopyridazine-3-carboxamide
CID 126226679
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-4-methyl-N-[(E)-(2-nitrophenyl)methylideneamino]-6-oxo-1-phenylpyridazine-3-carboxamide
CID 126077875
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

Frequently Asked Questions

What is the IUPAC name of 5-cyano-N-[(E)-(2,4-dichlorophenyl)methylideneamino]-4-methyl-1-(2-methylphenyl)-6-oxopyridazine-3-carboxamide?
The IUPAC name of 5-cyano-N-[(E)-(2,4-dichlorophenyl)methylideneamino]-4-methyl-1-(2-methylphenyl)-6-oxopyridazine-3-carboxamide (CID 126073546) is 5-cyano-N-[(E)-(2,4-dichlorophenyl)methylideneamino]-4-methyl-1-(2-methylphenyl)-6-oxopyridazine-3-carboxamide.
What is the SMILES notation for 5-cyano-N-[(E)-(2,4-dichlorophenyl)methylideneamino]-4-methyl-1-(2-methylphenyl)-6-oxopyridazine-3-carboxamide?
The canonical SMILES for 5-cyano-N-[(E)-(2,4-dichlorophenyl)methylideneamino]-4-methyl-1-(2-methylphenyl)-6-oxopyridazine-3-carboxamide is Cc1ccccc1-n1nc(C(=O)N/N=C/c2ccc(Cl)cc2Cl)c(C)c(C#N)c1=O.
What is the InChIKey of 5-cyano-N-[(E)-(2,4-dichlorophenyl)methylideneamino]-4-methyl-1-(2-methylphenyl)-6-oxopyridazine-3-carboxamide?
The InChIKey is JQKBDNBGSPGGHJ-OPEKNORGSA-N. The full InChI is InChI=1S/C21H15Cl2N5O2/c1-12-5-3-4-6-18(12)28-21(30)16(10-24)13(2)19(27-28)20(29)26-25-11-14-7-8-15(22)9-17(14)23/h3-9,11H,1-2H3,(H,26,29)/b25-11+.
What are the key properties of 5-cyano-N-[(E)-(2,4-dichlorophenyl)methylideneamino]-4-methyl-1-(2-methylphenyl)-6-oxopyridazine-3-carboxamide?
5-cyano-N-[(E)-(2,4-dichlorophenyl)methylideneamino]-4-methyl-1-(2-methylphenyl)-6-oxopyridazine-3-carboxamide has a molecular weight of 440.29 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-N-[(E)-(2,4-dichlorophenyl)methylideneamino]-4-methyl-1-(2-methylphenyl)-6-oxopyridazine-3-carboxamide is sourced from PubChem (CID 126073546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).