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

C20H11BrClN3O3 — CID 126210492

IUPAC4-[(Z)-2-(3-bromophenyl)ethenyl]-1-(4-chlorophenyl)-5-cyano-6-oxopyridazine-3-carboxylic acid
SMILESN#Cc1c(/C=C\c2cccc(Br)c2)c(C(=O)O)nn(-c2ccc(Cl)cc2)c1=O
InChIInChI=1S/C20H11BrClN3O3/c21-13-3-1-2-12(10-13)4-9-16-17(11-23)19(26)25(24-18(16)20(27)28)15-7-5-14(22)6-8-15/h1-10H,(H,27,28)/b9-4-
InChIKeyFDYAOHNXJPNLQY-WTKPLQERSA-N
MW456.68 g/mol
LogP4.39
Rot. Bonds4

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

4-[(Z)-2-(3-bromophenyl)ethenyl]-1-(4-chlorophenyl)-5-cyano-6-oxopyridazine-3-carboxylic acid (PubChem CID 126210492) has the molecular formula C20H11BrClN3O3 and a molecular weight of 456.68 g/mol. Its IUPAC name is 4-[(Z)-2-(3-bromophenyl)ethenyl]-1-(4-chlorophenyl)-5-cyano-6-oxopyridazine-3-carboxylic acid.

Molecular Properties

Compound Name4-[(Z)-2-(3-bromophenyl)ethenyl]-1-(4-chlorophenyl)-5-cyano-6-oxopyridazine-3-carboxylic acid
PubChem CID126210492
Molecular FormulaC20H11BrClN3O3
Molecular Weight456.68 g/mol
Exact Mass454.97
IUPAC Name4-[(Z)-2-(3-bromophenyl)ethenyl]-1-(4-chlorophenyl)-5-cyano-6-oxopyridazine-3-carboxylic acid
SMILESN#Cc1c(/C=C\c2cccc(Br)c2)c(C(=O)O)nn(-c2ccc(Cl)cc2)c1=O
InChIInChI=1S/C20H11BrClN3O3/c21-13-3-1-2-12(10-13)4-9-16-17(11-23)19(26)25(24-18(16)20(27)28)15-7-5-14(22)6-8-15/h1-10H,(H,27,28)/b9-4-
InChIKeyFDYAOHNXJPNLQY-WTKPLQERSA-N
XLogP4.39
TPSA95.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.68
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(Z)-2-(3-bromophenyl)ethenyl]-5-cyano-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylic acid
CID 126202814
1-(4-chlorophenyl)-5-cyano-4-[(Z)-2-[4-(dimethylamino)phenyl]ethenyl]-6-oxopyridazine-3-carboxylic acid
CID 126211328
1-(4-chlorophenyl)-5-cyano-6-oxo-4-(2-phenylethenyl)pyridazine-3-carbohydrazide
CID 4284275
4-[(Z)-2-(2-chlorophenyl)ethenyl]-5-cyano-6-oxo-1-phenylpyridazine-3-carboxylic acid
CID 126202121
5-cyano-4-[(Z)-2-(4-fluorophenyl)ethenyl]-1-(4-methoxyphenyl)-6-oxopyridazine-3-carboxylic acid
CID 126213193
5-cyano-1-(4-fluorophenyl)-4-[(E)-2-(2-nitrophenyl)ethenyl]-6-oxopyridazine-3-carboxylic acid
CID 126212956
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
4-[(Z)-2-(2-chloro-5-nitrophenyl)ethenyl]-5-cyano-1-(3-methylphenyl)-6-oxopyridazine-3-carboxylic acid
CID 126205077
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
5-cyano-1-(4-ethoxyphenyl)-4-[(E)-2-(2-nitrophenyl)ethenyl]-6-oxopyridazine-3-carboxylic acid
CID 126204090

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-2-(3-bromophenyl)ethenyl]-1-(4-chlorophenyl)-5-cyano-6-oxopyridazine-3-carboxylic acid?
The IUPAC name of 4-[(Z)-2-(3-bromophenyl)ethenyl]-1-(4-chlorophenyl)-5-cyano-6-oxopyridazine-3-carboxylic acid (CID 126210492) is 4-[(Z)-2-(3-bromophenyl)ethenyl]-1-(4-chlorophenyl)-5-cyano-6-oxopyridazine-3-carboxylic acid.
What is the SMILES notation for 4-[(Z)-2-(3-bromophenyl)ethenyl]-1-(4-chlorophenyl)-5-cyano-6-oxopyridazine-3-carboxylic acid?
The canonical SMILES for 4-[(Z)-2-(3-bromophenyl)ethenyl]-1-(4-chlorophenyl)-5-cyano-6-oxopyridazine-3-carboxylic acid is N#Cc1c(/C=C\c2cccc(Br)c2)c(C(=O)O)nn(-c2ccc(Cl)cc2)c1=O.
What is the InChIKey of 4-[(Z)-2-(3-bromophenyl)ethenyl]-1-(4-chlorophenyl)-5-cyano-6-oxopyridazine-3-carboxylic acid?
The InChIKey is FDYAOHNXJPNLQY-WTKPLQERSA-N. The full InChI is InChI=1S/C20H11BrClN3O3/c21-13-3-1-2-12(10-13)4-9-16-17(11-23)19(26)25(24-18(16)20(27)28)15-7-5-14(22)6-8-15/h1-10H,(H,27,28)/b9-4-.
What are the key properties of 4-[(Z)-2-(3-bromophenyl)ethenyl]-1-(4-chlorophenyl)-5-cyano-6-oxopyridazine-3-carboxylic acid?
4-[(Z)-2-(3-bromophenyl)ethenyl]-1-(4-chlorophenyl)-5-cyano-6-oxopyridazine-3-carboxylic acid has a molecular weight of 456.68 g/mol, XLogP of 4.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-2-(3-bromophenyl)ethenyl]-1-(4-chlorophenyl)-5-cyano-6-oxopyridazine-3-carboxylic acid is sourced from PubChem (CID 126210492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).