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

C20H12Cl2FN5O2 — CID 126067225

IUPAC5-cyano-N-[(E)-(3,4-dichlorophenyl)methylideneamino]-1-(4-fluorophenyl)-4-methyl-6-oxopyridazine-3-carboxamide
SMILESCc1c(C(=O)N/N=C/c2ccc(Cl)c(Cl)c2)nn(-c2ccc(F)cc2)c(=O)c1C#N
InChIInChI=1S/C20H12Cl2FN5O2/c1-11-15(9-24)20(30)28(14-5-3-13(23)4-6-14)27-18(11)19(29)26-25-10-12-2-7-16(21)17(22)8-12/h2-8,10H,1H3,(H,26,29)/b25-10+
InChIKeyWLIQKCZCENYXSX-KIBLKLHPSA-N
MW444.25 g/mol
LogP3.62
Rot. Bonds4

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

5-cyano-N-[(E)-(3,4-dichlorophenyl)methylideneamino]-1-(4-fluorophenyl)-4-methyl-6-oxopyridazine-3-carboxamide (PubChem CID 126067225) has the molecular formula C20H12Cl2FN5O2 and a molecular weight of 444.25 g/mol. Its IUPAC name is 5-cyano-N-[(E)-(3,4-dichlorophenyl)methylideneamino]-1-(4-fluorophenyl)-4-methyl-6-oxopyridazine-3-carboxamide.

Molecular Properties

Compound Name5-cyano-N-[(E)-(3,4-dichlorophenyl)methylideneamino]-1-(4-fluorophenyl)-4-methyl-6-oxopyridazine-3-carboxamide
PubChem CID126067225
Molecular FormulaC20H12Cl2FN5O2
Molecular Weight444.25 g/mol
Exact Mass443.04
IUPAC Name5-cyano-N-[(E)-(3,4-dichlorophenyl)methylideneamino]-1-(4-fluorophenyl)-4-methyl-6-oxopyridazine-3-carboxamide
SMILESCc1c(C(=O)N/N=C/c2ccc(Cl)c(Cl)c2)nn(-c2ccc(F)cc2)c(=O)c1C#N
InChIInChI=1S/C20H12Cl2FN5O2/c1-11-15(9-24)20(30)28(14-5-3-13(23)4-6-14)27-18(11)19(29)26-25-10-12-2-7-16(21)17(22)8-12/h2-8,10H,1H3,(H,26,29)/b25-10+
InChIKeyWLIQKCZCENYXSX-KIBLKLHPSA-N
XLogP3.62
TPSA100.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.25
LogP ≤ 53.62
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-N-[(E)-(3,4-dichlorophenyl)methylideneamino]-1-(4-ethoxyphenyl)-4-methyl-6-oxopyridazine-3-carboxamide
CID 126063677
5-cyano-N-[(E)-(4-fluorophenyl)methylideneamino]-1-(4-methoxyphenyl)-4-methyl-6-oxopyridazine-3-carboxamide
CID 126058810
5-cyano-1-(4-methoxyphenyl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-4-methyl-6-oxopyridazine-3-carboxamide
CID 126073396
1-(4-chlorophenyl)-5-cyano-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-4-methyl-6-oxopyridazine-3-carboxamide
CID 126066526
4-[(E)-[[5-cyano-4-methyl-1-(4-methylphenyl)-6-oxopyridazine-3-carbonyl]hydrazinylidene]methyl]benzoic acid
CID 126071603
5-cyano-1-(3,4-dimethylphenyl)-4-methyl-6-oxo-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]pyridazine-3-carboxamide
CID 126064936
1-(4-chlorophenyl)-5-cyano-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-4-methyl-6-oxopyridazine-3-carboxamide
CID 137138076
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-(dimethylamino)phenyl]methylideneamino]-1-(4-ethylphenyl)-4-methyl-6-oxopyridazine-3-carboxamide
CID 126068454
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-ethoxyphenyl)-4-methyl-6-oxo-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]pyridazine-3-carboxamide
CID 126066173

Frequently Asked Questions

What is the IUPAC name of 5-cyano-N-[(E)-(3,4-dichlorophenyl)methylideneamino]-1-(4-fluorophenyl)-4-methyl-6-oxopyridazine-3-carboxamide?
The IUPAC name of 5-cyano-N-[(E)-(3,4-dichlorophenyl)methylideneamino]-1-(4-fluorophenyl)-4-methyl-6-oxopyridazine-3-carboxamide (CID 126067225) is 5-cyano-N-[(E)-(3,4-dichlorophenyl)methylideneamino]-1-(4-fluorophenyl)-4-methyl-6-oxopyridazine-3-carboxamide.
What is the SMILES notation for 5-cyano-N-[(E)-(3,4-dichlorophenyl)methylideneamino]-1-(4-fluorophenyl)-4-methyl-6-oxopyridazine-3-carboxamide?
The canonical SMILES for 5-cyano-N-[(E)-(3,4-dichlorophenyl)methylideneamino]-1-(4-fluorophenyl)-4-methyl-6-oxopyridazine-3-carboxamide is Cc1c(C(=O)N/N=C/c2ccc(Cl)c(Cl)c2)nn(-c2ccc(F)cc2)c(=O)c1C#N.
What is the InChIKey of 5-cyano-N-[(E)-(3,4-dichlorophenyl)methylideneamino]-1-(4-fluorophenyl)-4-methyl-6-oxopyridazine-3-carboxamide?
The InChIKey is WLIQKCZCENYXSX-KIBLKLHPSA-N. The full InChI is InChI=1S/C20H12Cl2FN5O2/c1-11-15(9-24)20(30)28(14-5-3-13(23)4-6-14)27-18(11)19(29)26-25-10-12-2-7-16(21)17(22)8-12/h2-8,10H,1H3,(H,26,29)/b25-10+.
What are the key properties of 5-cyano-N-[(E)-(3,4-dichlorophenyl)methylideneamino]-1-(4-fluorophenyl)-4-methyl-6-oxopyridazine-3-carboxamide?
5-cyano-N-[(E)-(3,4-dichlorophenyl)methylideneamino]-1-(4-fluorophenyl)-4-methyl-6-oxopyridazine-3-carboxamide has a molecular weight of 444.25 g/mol, XLogP of 3.62, 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)-(3,4-dichlorophenyl)methylideneamino]-1-(4-fluorophenyl)-4-methyl-6-oxopyridazine-3-carboxamide is sourced from PubChem (CID 126067225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).