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

C21H13ClN4O5 — CID 126205077

IUPAC4-[(Z)-2-(2-chloro-5-nitrophenyl)ethenyl]-5-cyano-1-(3-methylphenyl)-6-oxopyridazine-3-carboxylic acid
SMILESCc1cccc(-n2nc(C(=O)O)c(/C=C\c3cc([N+](=O)[O-])ccc3Cl)c(C#N)c2=O)c1
InChIInChI=1S/C21H13ClN4O5/c1-12-3-2-4-14(9-12)25-20(27)17(11-23)16(19(24-25)21(28)29)7-5-13-10-15(26(30)31)6-8-18(13)22/h2-10H,1H3,(H,28,29)/b7-5-
InChIKeyLYXMIRRGBDIWSB-ALCCZGGFSA-N
MW436.81 g/mol
LogP3.84
Rot. Bonds5

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

4-[(Z)-2-(2-chloro-5-nitrophenyl)ethenyl]-5-cyano-1-(3-methylphenyl)-6-oxopyridazine-3-carboxylic acid (PubChem CID 126205077) has the molecular formula C21H13ClN4O5 and a molecular weight of 436.81 g/mol. Its IUPAC name is 4-[(Z)-2-(2-chloro-5-nitrophenyl)ethenyl]-5-cyano-1-(3-methylphenyl)-6-oxopyridazine-3-carboxylic acid.

Molecular Properties

Compound Name4-[(Z)-2-(2-chloro-5-nitrophenyl)ethenyl]-5-cyano-1-(3-methylphenyl)-6-oxopyridazine-3-carboxylic acid
PubChem CID126205077
Molecular FormulaC21H13ClN4O5
Molecular Weight436.81 g/mol
Exact Mass436.06
IUPAC Name4-[(Z)-2-(2-chloro-5-nitrophenyl)ethenyl]-5-cyano-1-(3-methylphenyl)-6-oxopyridazine-3-carboxylic acid
SMILESCc1cccc(-n2nc(C(=O)O)c(/C=C\c3cc([N+](=O)[O-])ccc3Cl)c(C#N)c2=O)c1
InChIInChI=1S/C21H13ClN4O5/c1-12-3-2-4-14(9-12)25-20(27)17(11-23)16(19(24-25)21(28)29)7-5-13-10-15(26(30)31)6-8-18(13)22/h2-10H,1H3,(H,28,29)/b7-5-
InChIKeyLYXMIRRGBDIWSB-ALCCZGGFSA-N
XLogP3.84
TPSA139.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.81
LogP ≤ 53.84
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

4-[(Z)-2-(2-chlorophenyl)ethenyl]-5-cyano-6-oxo-1-phenylpyridazine-3-carboxylic acid
CID 126202121
5-cyano-1-(2-methylphenyl)-4-[(Z)-2-(4-nitrophenyl)ethenyl]-6-oxopyridazine-3-carboxylic acid
CID 126199386
5-cyano-1-(4-methoxyphenyl)-4-[(Z)-2-(4-nitrophenyl)ethenyl]-6-oxopyridazine-3-carboxylic acid
CID 126208307
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
5-cyano-1-(4-ethoxyphenyl)-4-[(E)-2-(2-nitrophenyl)ethenyl]-6-oxopyridazine-3-carboxylic acid
CID 126204090
4-chloro-5-methyl-1-(3-nitrophenyl)pyrazole-3-carboxylic acid
CID 55037989
4-[(Z)-2-(3-bromophenyl)ethenyl]-1-(4-chlorophenyl)-5-cyano-6-oxopyridazine-3-carboxylic acid
CID 126210492
5-cyano-1-(3,4-dimethylphenyl)-6-oxo-4-[(E)-2-thiophen-2-ylethenyl]pyridazine-3-carboxylic acid
CID 126212788
1-(4-chlorophenyl)-5-cyano-4-[(Z)-2-[4-(dimethylamino)phenyl]ethenyl]-6-oxopyridazine-3-carboxylic acid
CID 126211328
5-amino-4-cyano-1-(2-methyl-5-nitrophenyl)pyrazole-3-carboxylic acid
CID 82589934
5-cyano-4-[(Z)-2-(4-fluorophenyl)ethenyl]-1-(4-methoxyphenyl)-6-oxopyridazine-3-carboxylic acid
CID 126213193

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-2-(2-chloro-5-nitrophenyl)ethenyl]-5-cyano-1-(3-methylphenyl)-6-oxopyridazine-3-carboxylic acid?
The IUPAC name of 4-[(Z)-2-(2-chloro-5-nitrophenyl)ethenyl]-5-cyano-1-(3-methylphenyl)-6-oxopyridazine-3-carboxylic acid (CID 126205077) is 4-[(Z)-2-(2-chloro-5-nitrophenyl)ethenyl]-5-cyano-1-(3-methylphenyl)-6-oxopyridazine-3-carboxylic acid.
What is the SMILES notation for 4-[(Z)-2-(2-chloro-5-nitrophenyl)ethenyl]-5-cyano-1-(3-methylphenyl)-6-oxopyridazine-3-carboxylic acid?
The canonical SMILES for 4-[(Z)-2-(2-chloro-5-nitrophenyl)ethenyl]-5-cyano-1-(3-methylphenyl)-6-oxopyridazine-3-carboxylic acid is Cc1cccc(-n2nc(C(=O)O)c(/C=C\c3cc([N+](=O)[O-])ccc3Cl)c(C#N)c2=O)c1.
What is the InChIKey of 4-[(Z)-2-(2-chloro-5-nitrophenyl)ethenyl]-5-cyano-1-(3-methylphenyl)-6-oxopyridazine-3-carboxylic acid?
The InChIKey is LYXMIRRGBDIWSB-ALCCZGGFSA-N. The full InChI is InChI=1S/C21H13ClN4O5/c1-12-3-2-4-14(9-12)25-20(27)17(11-23)16(19(24-25)21(28)29)7-5-13-10-15(26(30)31)6-8-18(13)22/h2-10H,1H3,(H,28,29)/b7-5-.
What are the key properties of 4-[(Z)-2-(2-chloro-5-nitrophenyl)ethenyl]-5-cyano-1-(3-methylphenyl)-6-oxopyridazine-3-carboxylic acid?
4-[(Z)-2-(2-chloro-5-nitrophenyl)ethenyl]-5-cyano-1-(3-methylphenyl)-6-oxopyridazine-3-carboxylic acid has a molecular weight of 436.81 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-2-(2-chloro-5-nitrophenyl)ethenyl]-5-cyano-1-(3-methylphenyl)-6-oxopyridazine-3-carboxylic acid is sourced from PubChem (CID 126205077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).