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

C21H16FN5O3 — CID 126058810

IUPAC5-cyano-N-[(E)-(4-fluorophenyl)methylideneamino]-1-(4-methoxyphenyl)-4-methyl-6-oxopyridazine-3-carboxamide
SMILESCOc1ccc(-n2nc(C(=O)N/N=C/c3ccc(F)cc3)c(C)c(C#N)c2=O)cc1
InChIInChI=1S/C21H16FN5O3/c1-13-18(11-23)21(29)27(16-7-9-17(30-2)10-8-16)26-19(13)20(28)25-24-12-14-3-5-15(22)6-4-14/h3-10,12H,1-2H3,(H,25,28)/b24-12+
InChIKeyDPEIYEGMDQUMFL-WYMPLXKRSA-N
MW405.39 g/mol
LogP2.32
Rot. Bonds5

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

5-cyano-N-[(E)-(4-fluorophenyl)methylideneamino]-1-(4-methoxyphenyl)-4-methyl-6-oxopyridazine-3-carboxamide (PubChem CID 126058810) has the molecular formula C21H16FN5O3 and a molecular weight of 405.39 g/mol. Its IUPAC name is 5-cyano-N-[(E)-(4-fluorophenyl)methylideneamino]-1-(4-methoxyphenyl)-4-methyl-6-oxopyridazine-3-carboxamide.

Molecular Properties

Compound Name5-cyano-N-[(E)-(4-fluorophenyl)methylideneamino]-1-(4-methoxyphenyl)-4-methyl-6-oxopyridazine-3-carboxamide
PubChem CID126058810
Molecular FormulaC21H16FN5O3
Molecular Weight405.39 g/mol
Exact Mass405.12
IUPAC Name5-cyano-N-[(E)-(4-fluorophenyl)methylideneamino]-1-(4-methoxyphenyl)-4-methyl-6-oxopyridazine-3-carboxamide
SMILESCOc1ccc(-n2nc(C(=O)N/N=C/c3ccc(F)cc3)c(C)c(C#N)c2=O)cc1
InChIInChI=1S/C21H16FN5O3/c1-13-18(11-23)21(29)27(16-7-9-17(30-2)10-8-16)26-19(13)20(28)25-24-12-14-3-5-15(22)6-4-14/h3-10,12H,1-2H3,(H,25,28)/b24-12+
InChIKeyDPEIYEGMDQUMFL-WYMPLXKRSA-N
XLogP2.32
TPSA109.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.39
LogP ≤ 52.32
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-(4-methoxyphenyl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-4-methyl-6-oxopyridazine-3-carboxamide
CID 126073396
5-cyano-1-(4-methoxyphenyl)-4-methyl-6-oxo-N-(pyridin-4-ylmethylideneamino)pyridazine-3-carboxamide
CID 1280129
5-cyano-N-[(E)-(3,4-dichlorophenyl)methylideneamino]-1-(4-fluorophenyl)-4-methyl-6-oxopyridazine-3-carboxamide
CID 126067225
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)-[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-N-[(E)-(4-fluorophenyl)methylideneamino]-1-(4-methoxyphenyl)-4-methyl-6-oxopyridazine-3-carboxamide?
The IUPAC name of 5-cyano-N-[(E)-(4-fluorophenyl)methylideneamino]-1-(4-methoxyphenyl)-4-methyl-6-oxopyridazine-3-carboxamide (CID 126058810) is 5-cyano-N-[(E)-(4-fluorophenyl)methylideneamino]-1-(4-methoxyphenyl)-4-methyl-6-oxopyridazine-3-carboxamide.
What is the SMILES notation for 5-cyano-N-[(E)-(4-fluorophenyl)methylideneamino]-1-(4-methoxyphenyl)-4-methyl-6-oxopyridazine-3-carboxamide?
The canonical SMILES for 5-cyano-N-[(E)-(4-fluorophenyl)methylideneamino]-1-(4-methoxyphenyl)-4-methyl-6-oxopyridazine-3-carboxamide is COc1ccc(-n2nc(C(=O)N/N=C/c3ccc(F)cc3)c(C)c(C#N)c2=O)cc1.
What is the InChIKey of 5-cyano-N-[(E)-(4-fluorophenyl)methylideneamino]-1-(4-methoxyphenyl)-4-methyl-6-oxopyridazine-3-carboxamide?
The InChIKey is DPEIYEGMDQUMFL-WYMPLXKRSA-N. The full InChI is InChI=1S/C21H16FN5O3/c1-13-18(11-23)21(29)27(16-7-9-17(30-2)10-8-16)26-19(13)20(28)25-24-12-14-3-5-15(22)6-4-14/h3-10,12H,1-2H3,(H,25,28)/b24-12+.
What are the key properties of 5-cyano-N-[(E)-(4-fluorophenyl)methylideneamino]-1-(4-methoxyphenyl)-4-methyl-6-oxopyridazine-3-carboxamide?
5-cyano-N-[(E)-(4-fluorophenyl)methylideneamino]-1-(4-methoxyphenyl)-4-methyl-6-oxopyridazine-3-carboxamide has a molecular weight of 405.39 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-N-[(E)-(4-fluorophenyl)methylideneamino]-1-(4-methoxyphenyl)-4-methyl-6-oxopyridazine-3-carboxamide is sourced from PubChem (CID 126058810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).