1-(4-chlorophenyl)-5-cyano-4-[(Z)-2-[4-(dimethylamino)phenyl]ethenyl]-6-oxopyridazine-3-carboxylic acid

C22H17ClN4O3 — CID 126211328

IUPAC1-(4-chlorophenyl)-5-cyano-4-[(Z)-2-[4-(dimethylamino)phenyl]ethenyl]-6-oxopyridazine-3-carboxylic acid
SMILESCN(C)c1ccc(/C=C\c2c(C(=O)O)nn(-c3ccc(Cl)cc3)c(=O)c2C#N)cc1
InChIInChI=1S/C22H17ClN4O3/c1-26(2)16-8-3-14(4-9-16)5-12-18-19(13-24)21(28)27(25-20(18)22(29)30)17-10-6-15(23)7-11-17/h3-12H,1-2H3,(H,29,30)/b12-5-
InChIKeyLYCPNJSIBDGYCB-XGICHPGQSA-N
MW420.86 g/mol
LogP3.69
Rot. Bonds5

About 1-(4-chlorophenyl)-5-cyano-4-[(Z)-2-[4-(dimethylamino)phenyl]ethenyl]-6-oxopyridazine-3-carboxylic acid

1-(4-chlorophenyl)-5-cyano-4-[(Z)-2-[4-(dimethylamino)phenyl]ethenyl]-6-oxopyridazine-3-carboxylic acid (PubChem CID 126211328) has the molecular formula C22H17ClN4O3 and a molecular weight of 420.86 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-5-cyano-4-[(Z)-2-[4-(dimethylamino)phenyl]ethenyl]-6-oxopyridazine-3-carboxylic acid.

Molecular Properties

Compound Name1-(4-chlorophenyl)-5-cyano-4-[(Z)-2-[4-(dimethylamino)phenyl]ethenyl]-6-oxopyridazine-3-carboxylic acid
PubChem CID126211328
Molecular FormulaC22H17ClN4O3
Molecular Weight420.86 g/mol
Exact Mass420.10
IUPAC Name1-(4-chlorophenyl)-5-cyano-4-[(Z)-2-[4-(dimethylamino)phenyl]ethenyl]-6-oxopyridazine-3-carboxylic acid
SMILESCN(C)c1ccc(/C=C\c2c(C(=O)O)nn(-c3ccc(Cl)cc3)c(=O)c2C#N)cc1
InChIInChI=1S/C22H17ClN4O3/c1-26(2)16-8-3-14(4-9-16)5-12-18-19(13-24)21(28)27(25-20(18)22(29)30)17-10-6-15(23)7-11-17/h3-12H,1-2H3,(H,29,30)/b12-5-
InChIKeyLYCPNJSIBDGYCB-XGICHPGQSA-N
XLogP3.69
TPSA99.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.86
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'cyano_pyridone_D(5)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-5-cyano-4-[(Z)-2-[4-(dimethylamino)phenyl]ethenyl]-6-oxopyridazine-3-carboxylic acid?
The IUPAC name of 1-(4-chlorophenyl)-5-cyano-4-[(Z)-2-[4-(dimethylamino)phenyl]ethenyl]-6-oxopyridazine-3-carboxylic acid (CID 126211328) is 1-(4-chlorophenyl)-5-cyano-4-[(Z)-2-[4-(dimethylamino)phenyl]ethenyl]-6-oxopyridazine-3-carboxylic acid.
What is the SMILES notation for 1-(4-chlorophenyl)-5-cyano-4-[(Z)-2-[4-(dimethylamino)phenyl]ethenyl]-6-oxopyridazine-3-carboxylic acid?
The canonical SMILES for 1-(4-chlorophenyl)-5-cyano-4-[(Z)-2-[4-(dimethylamino)phenyl]ethenyl]-6-oxopyridazine-3-carboxylic acid is CN(C)c1ccc(/C=C\c2c(C(=O)O)nn(-c3ccc(Cl)cc3)c(=O)c2C#N)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-5-cyano-4-[(Z)-2-[4-(dimethylamino)phenyl]ethenyl]-6-oxopyridazine-3-carboxylic acid?
The InChIKey is LYCPNJSIBDGYCB-XGICHPGQSA-N. The full InChI is InChI=1S/C22H17ClN4O3/c1-26(2)16-8-3-14(4-9-16)5-12-18-19(13-24)21(28)27(25-20(18)22(29)30)17-10-6-15(23)7-11-17/h3-12H,1-2H3,(H,29,30)/b12-5-.
What are the key properties of 1-(4-chlorophenyl)-5-cyano-4-[(Z)-2-[4-(dimethylamino)phenyl]ethenyl]-6-oxopyridazine-3-carboxylic acid?
1-(4-chlorophenyl)-5-cyano-4-[(Z)-2-[4-(dimethylamino)phenyl]ethenyl]-6-oxopyridazine-3-carboxylic acid has a molecular weight of 420.86 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-5-cyano-4-[(Z)-2-[4-(dimethylamino)phenyl]ethenyl]-6-oxopyridazine-3-carboxylic acid is sourced from PubChem (CID 126211328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).