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

C22H14FN3O5 — CID 126208321

IUPAC5-cyano-1-(4-fluorophenyl)-4-[(Z)-2-(4-methoxycarbonylphenyl)ethenyl]-6-oxopyridazine-3-carboxylic acid
SMILESCOC(=O)c1ccc(/C=C\c2c(C(=O)O)nn(-c3ccc(F)cc3)c(=O)c2C#N)cc1
InChIInChI=1S/C22H14FN3O5/c1-31-22(30)14-5-2-13(3-6-14)4-11-17-18(12-24)20(27)26(25-19(17)21(28)29)16-9-7-15(23)8-10-16/h2-11H,1H3,(H,28,29)/b11-4-
InChIKeyZMCGRRQJGAKFIU-WCIBSUBMSA-N
MW419.37 g/mol
LogP2.90
Rot. Bonds5

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

5-cyano-1-(4-fluorophenyl)-4-[(Z)-2-(4-methoxycarbonylphenyl)ethenyl]-6-oxopyridazine-3-carboxylic acid (PubChem CID 126208321) has the molecular formula C22H14FN3O5 and a molecular weight of 419.37 g/mol. Its IUPAC name is 5-cyano-1-(4-fluorophenyl)-4-[(Z)-2-(4-methoxycarbonylphenyl)ethenyl]-6-oxopyridazine-3-carboxylic acid.

Molecular Properties

Compound Name5-cyano-1-(4-fluorophenyl)-4-[(Z)-2-(4-methoxycarbonylphenyl)ethenyl]-6-oxopyridazine-3-carboxylic acid
PubChem CID126208321
Molecular FormulaC22H14FN3O5
Molecular Weight419.37 g/mol
Exact Mass419.09
IUPAC Name5-cyano-1-(4-fluorophenyl)-4-[(Z)-2-(4-methoxycarbonylphenyl)ethenyl]-6-oxopyridazine-3-carboxylic acid
SMILESCOC(=O)c1ccc(/C=C\c2c(C(=O)O)nn(-c3ccc(F)cc3)c(=O)c2C#N)cc1
InChIInChI=1S/C22H14FN3O5/c1-31-22(30)14-5-2-13(3-6-14)4-11-17-18(12-24)20(27)26(25-19(17)21(28)29)16-9-7-15(23)8-10-16/h2-11H,1H3,(H,28,29)/b11-4-
InChIKeyZMCGRRQJGAKFIU-WCIBSUBMSA-N
XLogP2.90
TPSA122.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.37
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_D(5)', '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
1-(4-chlorophenyl)-5-cyano-4-[(Z)-2-[4-(dimethylamino)phenyl]ethenyl]-6-oxopyridazine-3-carboxylic acid
CID 126211328
5-cyano-1-(4-fluorophenyl)-4-[(E)-2-(2-nitrophenyl)ethenyl]-6-oxopyridazine-3-carboxylic acid
CID 126212956
4-[(Z)-2-(3-bromophenyl)ethenyl]-5-cyano-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylic acid
CID 126202814
4-[(Z)-2-(2-chlorophenyl)ethenyl]-5-cyano-6-oxo-1-phenylpyridazine-3-carboxylic acid
CID 126202121
1-(4-chlorophenyl)-5-cyano-6-oxo-4-(2-phenylethenyl)pyridazine-3-carbohydrazide
CID 4284275
1-(4-carboxyphenyl)-5-cyano-4-methyl-6-oxopyridazine-3-carboxylic acid
CID 22112759
4-[(Z)-2-(3-bromophenyl)ethenyl]-1-(4-chlorophenyl)-5-cyano-6-oxopyridazine-3-carboxylic acid
CID 126210492
ethyl 5-cyano-1-(4-fluorophenyl)-4-methyl-6-oxopyridazine-3-carboxylate
CID 709551
5-cyano-N-[(E)-(4-fluorophenyl)methylideneamino]-1-(4-methoxyphenyl)-4-methyl-6-oxopyridazine-3-carboxamide
CID 126058810
6-oxo-1-phenyl-4-[(E)-2-phenylethenyl]pyridazine-3,5-dicarbonitrile
CID 14381173
5-cyano-1-(3,4-dimethylphenyl)-6-oxo-4-[(E)-2-thiophen-2-ylethenyl]pyridazine-3-carboxylic acid
CID 126212788

Frequently Asked Questions

What is the IUPAC name of 5-cyano-1-(4-fluorophenyl)-4-[(Z)-2-(4-methoxycarbonylphenyl)ethenyl]-6-oxopyridazine-3-carboxylic acid?
The IUPAC name of 5-cyano-1-(4-fluorophenyl)-4-[(Z)-2-(4-methoxycarbonylphenyl)ethenyl]-6-oxopyridazine-3-carboxylic acid (CID 126208321) is 5-cyano-1-(4-fluorophenyl)-4-[(Z)-2-(4-methoxycarbonylphenyl)ethenyl]-6-oxopyridazine-3-carboxylic acid.
What is the SMILES notation for 5-cyano-1-(4-fluorophenyl)-4-[(Z)-2-(4-methoxycarbonylphenyl)ethenyl]-6-oxopyridazine-3-carboxylic acid?
The canonical SMILES for 5-cyano-1-(4-fluorophenyl)-4-[(Z)-2-(4-methoxycarbonylphenyl)ethenyl]-6-oxopyridazine-3-carboxylic acid is COC(=O)c1ccc(/C=C\c2c(C(=O)O)nn(-c3ccc(F)cc3)c(=O)c2C#N)cc1.
What is the InChIKey of 5-cyano-1-(4-fluorophenyl)-4-[(Z)-2-(4-methoxycarbonylphenyl)ethenyl]-6-oxopyridazine-3-carboxylic acid?
The InChIKey is ZMCGRRQJGAKFIU-WCIBSUBMSA-N. The full InChI is InChI=1S/C22H14FN3O5/c1-31-22(30)14-5-2-13(3-6-14)4-11-17-18(12-24)20(27)26(25-19(17)21(28)29)16-9-7-15(23)8-10-16/h2-11H,1H3,(H,28,29)/b11-4-.
What are the key properties of 5-cyano-1-(4-fluorophenyl)-4-[(Z)-2-(4-methoxycarbonylphenyl)ethenyl]-6-oxopyridazine-3-carboxylic acid?
5-cyano-1-(4-fluorophenyl)-4-[(Z)-2-(4-methoxycarbonylphenyl)ethenyl]-6-oxopyridazine-3-carboxylic acid has a molecular weight of 419.37 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-1-(4-fluorophenyl)-4-[(Z)-2-(4-methoxycarbonylphenyl)ethenyl]-6-oxopyridazine-3-carboxylic acid is sourced from PubChem (CID 126208321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).