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

C21H14FN3O4 — CID 126213193

IUPAC5-cyano-4-[(Z)-2-(4-fluorophenyl)ethenyl]-1-(4-methoxyphenyl)-6-oxopyridazine-3-carboxylic acid
SMILESCOc1ccc(-n2nc(C(=O)O)c(/C=C\c3ccc(F)cc3)c(C#N)c2=O)cc1
InChIInChI=1S/C21H14FN3O4/c1-29-16-9-7-15(8-10-16)25-20(26)18(12-23)17(19(24-25)21(27)28)11-4-13-2-5-14(22)6-3-13/h2-11H,1H3,(H,27,28)/b11-4-
InChIKeyXWIOILRJPGOJQP-WCIBSUBMSA-N
MW391.36 g/mol
LogP3.12
Rot. Bonds5

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

5-cyano-4-[(Z)-2-(4-fluorophenyl)ethenyl]-1-(4-methoxyphenyl)-6-oxopyridazine-3-carboxylic acid (PubChem CID 126213193) has the molecular formula C21H14FN3O4 and a molecular weight of 391.36 g/mol. Its IUPAC name is 5-cyano-4-[(Z)-2-(4-fluorophenyl)ethenyl]-1-(4-methoxyphenyl)-6-oxopyridazine-3-carboxylic acid.

Molecular Properties

Compound Name5-cyano-4-[(Z)-2-(4-fluorophenyl)ethenyl]-1-(4-methoxyphenyl)-6-oxopyridazine-3-carboxylic acid
PubChem CID126213193
Molecular FormulaC21H14FN3O4
Molecular Weight391.36 g/mol
Exact Mass391.10
IUPAC Name5-cyano-4-[(Z)-2-(4-fluorophenyl)ethenyl]-1-(4-methoxyphenyl)-6-oxopyridazine-3-carboxylic acid
SMILESCOc1ccc(-n2nc(C(=O)O)c(/C=C\c3ccc(F)cc3)c(C#N)c2=O)cc1
InChIInChI=1S/C21H14FN3O4/c1-29-16-9-7-15(8-10-16)25-20(26)18(12-23)17(19(24-25)21(27)28)11-4-13-2-5-14(22)6-3-13/h2-11H,1H3,(H,27,28)/b11-4-
InChIKeyXWIOILRJPGOJQP-WCIBSUBMSA-N
XLogP3.12
TPSA105.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.36
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-cyano-1-(4-fluorophenyl)-4-[(Z)-2-(4-methoxycarbonylphenyl)ethenyl]-6-oxopyridazine-3-carboxylic acid
CID 126208321
5-cyano-1-(4-methoxyphenyl)-4-[(Z)-2-(4-nitrophenyl)ethenyl]-6-oxopyridazine-3-carboxylic acid
CID 126208307
5-cyano-N-[(E)-(4-fluorophenyl)methylideneamino]-1-(4-methoxyphenyl)-4-methyl-6-oxopyridazine-3-carboxamide
CID 126058810
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
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
5-cyano-1-(4-ethoxyphenyl)-4-[(E)-2-(2-nitrophenyl)ethenyl]-6-oxopyridazine-3-carboxylic acid
CID 126204090
methyl 5-cyano-4-ethyl-1-(4-methoxyphenyl)-6-oxopyridazine-3-carboxylate
CID 2814242
1-(4-chlorophenyl)-5-cyano-6-oxo-4-(2-phenylethenyl)pyridazine-3-carbohydrazide
CID 4284275

Frequently Asked Questions

What is the IUPAC name of 5-cyano-4-[(Z)-2-(4-fluorophenyl)ethenyl]-1-(4-methoxyphenyl)-6-oxopyridazine-3-carboxylic acid?
The IUPAC name of 5-cyano-4-[(Z)-2-(4-fluorophenyl)ethenyl]-1-(4-methoxyphenyl)-6-oxopyridazine-3-carboxylic acid (CID 126213193) is 5-cyano-4-[(Z)-2-(4-fluorophenyl)ethenyl]-1-(4-methoxyphenyl)-6-oxopyridazine-3-carboxylic acid.
What is the SMILES notation for 5-cyano-4-[(Z)-2-(4-fluorophenyl)ethenyl]-1-(4-methoxyphenyl)-6-oxopyridazine-3-carboxylic acid?
The canonical SMILES for 5-cyano-4-[(Z)-2-(4-fluorophenyl)ethenyl]-1-(4-methoxyphenyl)-6-oxopyridazine-3-carboxylic acid is COc1ccc(-n2nc(C(=O)O)c(/C=C\c3ccc(F)cc3)c(C#N)c2=O)cc1.
What is the InChIKey of 5-cyano-4-[(Z)-2-(4-fluorophenyl)ethenyl]-1-(4-methoxyphenyl)-6-oxopyridazine-3-carboxylic acid?
The InChIKey is XWIOILRJPGOJQP-WCIBSUBMSA-N. The full InChI is InChI=1S/C21H14FN3O4/c1-29-16-9-7-15(8-10-16)25-20(26)18(12-23)17(19(24-25)21(27)28)11-4-13-2-5-14(22)6-3-13/h2-11H,1H3,(H,27,28)/b11-4-.
What are the key properties of 5-cyano-4-[(Z)-2-(4-fluorophenyl)ethenyl]-1-(4-methoxyphenyl)-6-oxopyridazine-3-carboxylic acid?
5-cyano-4-[(Z)-2-(4-fluorophenyl)ethenyl]-1-(4-methoxyphenyl)-6-oxopyridazine-3-carboxylic acid has a molecular weight of 391.36 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-4-[(Z)-2-(4-fluorophenyl)ethenyl]-1-(4-methoxyphenyl)-6-oxopyridazine-3-carboxylic acid is sourced from PubChem (CID 126213193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).