5-cyano-1-(4-methoxyphenyl)-4-[(Z)-2-(4-nitrophenyl)ethenyl]-6-oxopyridazine-3-carboxylic acid

C21H14N4O6 — CID 126208307

IUPAC5-cyano-1-(4-methoxyphenyl)-4-[(Z)-2-(4-nitrophenyl)ethenyl]-6-oxopyridazine-3-carboxylic acid
SMILESCOc1ccc(-n2nc(C(=O)O)c(/C=C\c3ccc([N+](=O)[O-])cc3)c(C#N)c2=O)cc1
InChIInChI=1S/C21H14N4O6/c1-31-16-9-7-14(8-10-16)24-20(26)18(12-22)17(19(23-24)21(27)28)11-4-13-2-5-15(6-3-13)25(29)30/h2-11H,1H3,(H,27,28)/b11-4-
InChIKeyZIBBMOGIMAIVBZ-WCIBSUBMSA-N
MW418.37 g/mol
LogP2.89
Rot. Bonds6

About 5-cyano-1-(4-methoxyphenyl)-4-[(Z)-2-(4-nitrophenyl)ethenyl]-6-oxopyridazine-3-carboxylic acid

5-cyano-1-(4-methoxyphenyl)-4-[(Z)-2-(4-nitrophenyl)ethenyl]-6-oxopyridazine-3-carboxylic acid (PubChem CID 126208307) has the molecular formula C21H14N4O6 and a molecular weight of 418.37 g/mol. Its IUPAC name is 5-cyano-1-(4-methoxyphenyl)-4-[(Z)-2-(4-nitrophenyl)ethenyl]-6-oxopyridazine-3-carboxylic acid.

Molecular Properties

Compound Name5-cyano-1-(4-methoxyphenyl)-4-[(Z)-2-(4-nitrophenyl)ethenyl]-6-oxopyridazine-3-carboxylic acid
PubChem CID126208307
Molecular FormulaC21H14N4O6
Molecular Weight418.37 g/mol
Exact Mass418.09
IUPAC Name5-cyano-1-(4-methoxyphenyl)-4-[(Z)-2-(4-nitrophenyl)ethenyl]-6-oxopyridazine-3-carboxylic acid
SMILESCOc1ccc(-n2nc(C(=O)O)c(/C=C\c3ccc([N+](=O)[O-])cc3)c(C#N)c2=O)cc1
InChIInChI=1S/C21H14N4O6/c1-31-16-9-7-14(8-10-16)24-20(26)18(12-22)17(19(23-24)21(27)28)11-4-13-2-5-15(6-3-13)25(29)30/h2-11H,1H3,(H,27,28)/b11-4-
InChIKeyZIBBMOGIMAIVBZ-WCIBSUBMSA-N
XLogP2.89
TPSA148.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.37
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_D(5)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-cyano-4-[(Z)-2-(4-fluorophenyl)ethenyl]-1-(4-methoxyphenyl)-6-oxopyridazine-3-carboxylic acid
CID 126213193
5-cyano-1-(2-methylphenyl)-4-[(Z)-2-(4-nitrophenyl)ethenyl]-6-oxopyridazine-3-carboxylic acid
CID 126199386
5-cyano-1-(4-fluorophenyl)-4-[(Z)-2-(4-methoxycarbonylphenyl)ethenyl]-6-oxopyridazine-3-carboxylic acid
CID 126208321
5-cyano-1-(4-ethoxyphenyl)-4-[(E)-2-(2-nitrophenyl)ethenyl]-6-oxopyridazine-3-carboxylic acid
CID 126204090
1-(4-chlorophenyl)-5-cyano-4-[(Z)-2-[4-(dimethylamino)phenyl]ethenyl]-6-oxopyridazine-3-carboxylic acid
CID 126211328
4-[(Z)-2-(2-chloro-5-nitrophenyl)ethenyl]-5-cyano-1-(3-methylphenyl)-6-oxopyridazine-3-carboxylic acid
CID 126205077
5-cyano-1-(4-fluorophenyl)-4-[(E)-2-(2-nitrophenyl)ethenyl]-6-oxopyridazine-3-carboxylic acid
CID 126212956
4-[(Z)-2-(2-chlorophenyl)ethenyl]-5-cyano-6-oxo-1-phenylpyridazine-3-carboxylic acid
CID 126202121
4-[(Z)-2-(3-bromophenyl)ethenyl]-5-cyano-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylic acid
CID 126202814
methyl 5-cyano-4-ethyl-1-(4-methoxyphenyl)-6-oxopyridazine-3-carboxylate
CID 2814242
5-cyano-1-(4-methoxyphenyl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-4-methyl-6-oxopyridazine-3-carboxamide
CID 126073396
4-[(Z)-2-(3-bromophenyl)ethenyl]-1-(4-chlorophenyl)-5-cyano-6-oxopyridazine-3-carboxylic acid
CID 126210492

Frequently Asked Questions

What is the IUPAC name of 5-cyano-1-(4-methoxyphenyl)-4-[(Z)-2-(4-nitrophenyl)ethenyl]-6-oxopyridazine-3-carboxylic acid?
The IUPAC name of 5-cyano-1-(4-methoxyphenyl)-4-[(Z)-2-(4-nitrophenyl)ethenyl]-6-oxopyridazine-3-carboxylic acid (CID 126208307) is 5-cyano-1-(4-methoxyphenyl)-4-[(Z)-2-(4-nitrophenyl)ethenyl]-6-oxopyridazine-3-carboxylic acid.
What is the SMILES notation for 5-cyano-1-(4-methoxyphenyl)-4-[(Z)-2-(4-nitrophenyl)ethenyl]-6-oxopyridazine-3-carboxylic acid?
The canonical SMILES for 5-cyano-1-(4-methoxyphenyl)-4-[(Z)-2-(4-nitrophenyl)ethenyl]-6-oxopyridazine-3-carboxylic acid is COc1ccc(-n2nc(C(=O)O)c(/C=C\c3ccc([N+](=O)[O-])cc3)c(C#N)c2=O)cc1.
What is the InChIKey of 5-cyano-1-(4-methoxyphenyl)-4-[(Z)-2-(4-nitrophenyl)ethenyl]-6-oxopyridazine-3-carboxylic acid?
The InChIKey is ZIBBMOGIMAIVBZ-WCIBSUBMSA-N. The full InChI is InChI=1S/C21H14N4O6/c1-31-16-9-7-14(8-10-16)24-20(26)18(12-22)17(19(23-24)21(27)28)11-4-13-2-5-15(6-3-13)25(29)30/h2-11H,1H3,(H,27,28)/b11-4-.
What are the key properties of 5-cyano-1-(4-methoxyphenyl)-4-[(Z)-2-(4-nitrophenyl)ethenyl]-6-oxopyridazine-3-carboxylic acid?
5-cyano-1-(4-methoxyphenyl)-4-[(Z)-2-(4-nitrophenyl)ethenyl]-6-oxopyridazine-3-carboxylic acid has a molecular weight of 418.37 g/mol, XLogP of 2.89, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-1-(4-methoxyphenyl)-4-[(Z)-2-(4-nitrophenyl)ethenyl]-6-oxopyridazine-3-carboxylic acid is sourced from PubChem (CID 126208307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).