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

C21H14N4O5 — CID 126199386

IUPAC5-cyano-1-(2-methylphenyl)-4-[(Z)-2-(4-nitrophenyl)ethenyl]-6-oxopyridazine-3-carboxylic acid
SMILESCc1ccccc1-n1nc(C(=O)O)c(/C=C\c2ccc([N+](=O)[O-])cc2)c(C#N)c1=O
InChIInChI=1S/C21H14N4O5/c1-13-4-2-3-5-18(13)24-20(26)17(12-22)16(19(23-24)21(27)28)11-8-14-6-9-15(10-7-14)25(29)30/h2-11H,1H3,(H,27,28)/b11-8-
InChIKeyDDBVOYJZMIXWNQ-FLIBITNWSA-N
MW402.37 g/mol
LogP3.19
Rot. Bonds5

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

5-cyano-1-(2-methylphenyl)-4-[(Z)-2-(4-nitrophenyl)ethenyl]-6-oxopyridazine-3-carboxylic acid (PubChem CID 126199386) has the molecular formula C21H14N4O5 and a molecular weight of 402.37 g/mol. Its IUPAC name is 5-cyano-1-(2-methylphenyl)-4-[(Z)-2-(4-nitrophenyl)ethenyl]-6-oxopyridazine-3-carboxylic acid.

Molecular Properties

Compound Name5-cyano-1-(2-methylphenyl)-4-[(Z)-2-(4-nitrophenyl)ethenyl]-6-oxopyridazine-3-carboxylic acid
PubChem CID126199386
Molecular FormulaC21H14N4O5
Molecular Weight402.37 g/mol
Exact Mass402.10
IUPAC Name5-cyano-1-(2-methylphenyl)-4-[(Z)-2-(4-nitrophenyl)ethenyl]-6-oxopyridazine-3-carboxylic acid
SMILESCc1ccccc1-n1nc(C(=O)O)c(/C=C\c2ccc([N+](=O)[O-])cc2)c(C#N)c1=O
InChIInChI=1S/C21H14N4O5/c1-13-4-2-3-5-18(13)24-20(26)17(12-22)16(19(23-24)21(27)28)11-8-14-6-9-15(10-7-14)25(29)30/h2-11H,1H3,(H,27,28)/b11-8-
InChIKeyDDBVOYJZMIXWNQ-FLIBITNWSA-N
XLogP3.19
TPSA139.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.37
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-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
5-amino-4-cyano-1-(2-methyl-5-nitrophenyl)pyrazole-3-carboxylic acid
CID 82589934
4-[(Z)-2-(2-chlorophenyl)ethenyl]-5-cyano-6-oxo-1-phenylpyridazine-3-carboxylic acid
CID 126202121
5-cyano-1-(4-fluorophenyl)-4-[(E)-2-(2-nitrophenyl)ethenyl]-6-oxopyridazine-3-carboxylic acid
CID 126212956
1-(4-chlorophenyl)-5-cyano-4-[(Z)-2-[4-(dimethylamino)phenyl]ethenyl]-6-oxopyridazine-3-carboxylic acid
CID 126211328
5-cyano-4-[(Z)-2-(4-fluorophenyl)ethenyl]-1-(4-methoxyphenyl)-6-oxopyridazine-3-carboxylic acid
CID 126213193
4-[(Z)-2-(3-bromophenyl)ethenyl]-5-cyano-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylic acid
CID 126202814
5-cyano-1-(4-ethoxyphenyl)-4-[(E)-2-(2-nitrophenyl)ethenyl]-6-oxopyridazine-3-carboxylic acid
CID 126204090
5-cyano-1-(4-fluorophenyl)-4-[(Z)-2-(4-methoxycarbonylphenyl)ethenyl]-6-oxopyridazine-3-carboxylic acid
CID 126208321
5-cyano-1-(3,4-dimethylphenyl)-6-oxo-4-[(E)-2-thiophen-2-ylethenyl]pyridazine-3-carboxylic acid
CID 126212788
6-oxo-1-phenyl-4-[(E)-2-phenylethenyl]pyridazine-3,5-dicarbonitrile
CID 14381173

Frequently Asked Questions

What is the IUPAC name of 5-cyano-1-(2-methylphenyl)-4-[(Z)-2-(4-nitrophenyl)ethenyl]-6-oxopyridazine-3-carboxylic acid?
The IUPAC name of 5-cyano-1-(2-methylphenyl)-4-[(Z)-2-(4-nitrophenyl)ethenyl]-6-oxopyridazine-3-carboxylic acid (CID 126199386) is 5-cyano-1-(2-methylphenyl)-4-[(Z)-2-(4-nitrophenyl)ethenyl]-6-oxopyridazine-3-carboxylic acid.
What is the SMILES notation for 5-cyano-1-(2-methylphenyl)-4-[(Z)-2-(4-nitrophenyl)ethenyl]-6-oxopyridazine-3-carboxylic acid?
The canonical SMILES for 5-cyano-1-(2-methylphenyl)-4-[(Z)-2-(4-nitrophenyl)ethenyl]-6-oxopyridazine-3-carboxylic acid is Cc1ccccc1-n1nc(C(=O)O)c(/C=C\c2ccc([N+](=O)[O-])cc2)c(C#N)c1=O.
What is the InChIKey of 5-cyano-1-(2-methylphenyl)-4-[(Z)-2-(4-nitrophenyl)ethenyl]-6-oxopyridazine-3-carboxylic acid?
The InChIKey is DDBVOYJZMIXWNQ-FLIBITNWSA-N. The full InChI is InChI=1S/C21H14N4O5/c1-13-4-2-3-5-18(13)24-20(26)17(12-22)16(19(23-24)21(27)28)11-8-14-6-9-15(10-7-14)25(29)30/h2-11H,1H3,(H,27,28)/b11-8-.
What are the key properties of 5-cyano-1-(2-methylphenyl)-4-[(Z)-2-(4-nitrophenyl)ethenyl]-6-oxopyridazine-3-carboxylic acid?
5-cyano-1-(2-methylphenyl)-4-[(Z)-2-(4-nitrophenyl)ethenyl]-6-oxopyridazine-3-carboxylic acid has a molecular weight of 402.37 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-1-(2-methylphenyl)-4-[(Z)-2-(4-nitrophenyl)ethenyl]-6-oxopyridazine-3-carboxylic acid is sourced from PubChem (CID 126199386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).