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

C20H12ClN3O3 — CID 126202121

IUPAC4-[(Z)-2-(2-chlorophenyl)ethenyl]-5-cyano-6-oxo-1-phenylpyridazine-3-carboxylic acid
SMILESN#Cc1c(/C=C\c2ccccc2Cl)c(C(=O)O)nn(-c2ccccc2)c1=O
InChIInChI=1S/C20H12ClN3O3/c21-17-9-5-4-6-13(17)10-11-15-16(12-22)19(25)24(23-18(15)20(26)27)14-7-2-1-3-8-14/h1-11H,(H,26,27)/b11-10-
InChIKeyRXRLUJQSQPDXJC-KHPPLWFESA-N
MW377.79 g/mol
LogP3.63
Rot. Bonds4

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

4-[(Z)-2-(2-chlorophenyl)ethenyl]-5-cyano-6-oxo-1-phenylpyridazine-3-carboxylic acid (PubChem CID 126202121) has the molecular formula C20H12ClN3O3 and a molecular weight of 377.79 g/mol. Its IUPAC name is 4-[(Z)-2-(2-chlorophenyl)ethenyl]-5-cyano-6-oxo-1-phenylpyridazine-3-carboxylic acid.

Molecular Properties

Compound Name4-[(Z)-2-(2-chlorophenyl)ethenyl]-5-cyano-6-oxo-1-phenylpyridazine-3-carboxylic acid
PubChem CID126202121
Molecular FormulaC20H12ClN3O3
Molecular Weight377.79 g/mol
Exact Mass377.06
IUPAC Name4-[(Z)-2-(2-chlorophenyl)ethenyl]-5-cyano-6-oxo-1-phenylpyridazine-3-carboxylic acid
SMILESN#Cc1c(/C=C\c2ccccc2Cl)c(C(=O)O)nn(-c2ccccc2)c1=O
InChIInChI=1S/C20H12ClN3O3/c21-17-9-5-4-6-13(17)10-11-15-16(12-22)19(25)24(23-18(15)20(26)27)14-7-2-1-3-8-14/h1-11H,(H,26,27)/b11-10-
InChIKeyRXRLUJQSQPDXJC-KHPPLWFESA-N
XLogP3.63
TPSA95.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.79
LogP ≤ 53.63
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

5-cyano-1-(4-fluorophenyl)-4-[(E)-2-(2-nitrophenyl)ethenyl]-6-oxopyridazine-3-carboxylic acid
CID 126212956
4-[(Z)-2-(2-chloro-5-nitrophenyl)ethenyl]-5-cyano-1-(3-methylphenyl)-6-oxopyridazine-3-carboxylic acid
CID 126205077
5-cyano-1-(4-ethoxyphenyl)-4-[(E)-2-(2-nitrophenyl)ethenyl]-6-oxopyridazine-3-carboxylic acid
CID 126204090
1-(4-chlorophenyl)-5-cyano-6-oxo-4-(2-phenylethenyl)pyridazine-3-carbohydrazide
CID 4284275
1-(4-chlorophenyl)-5-cyano-4-[(Z)-2-[4-(dimethylamino)phenyl]ethenyl]-6-oxopyridazine-3-carboxylic acid
CID 126211328
4-[(Z)-2-(3-bromophenyl)ethenyl]-1-(4-chlorophenyl)-5-cyano-6-oxopyridazine-3-carboxylic acid
CID 126210492
5-cyano-1-(4-methoxyphenyl)-4-[(Z)-2-(4-nitrophenyl)ethenyl]-6-oxopyridazine-3-carboxylic acid
CID 126208307
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-(2-methylphenyl)-4-[(Z)-2-(4-nitrophenyl)ethenyl]-6-oxopyridazine-3-carboxylic acid
CID 126199386
6-oxo-1-phenyl-4-[(E)-2-phenylethenyl]pyridazine-3,5-dicarbonitrile
CID 14381173
5-cyano-1-(4-fluorophenyl)-4-[(Z)-2-(4-methoxycarbonylphenyl)ethenyl]-6-oxopyridazine-3-carboxylic acid
CID 126208321

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-2-(2-chlorophenyl)ethenyl]-5-cyano-6-oxo-1-phenylpyridazine-3-carboxylic acid?
The IUPAC name of 4-[(Z)-2-(2-chlorophenyl)ethenyl]-5-cyano-6-oxo-1-phenylpyridazine-3-carboxylic acid (CID 126202121) is 4-[(Z)-2-(2-chlorophenyl)ethenyl]-5-cyano-6-oxo-1-phenylpyridazine-3-carboxylic acid.
What is the SMILES notation for 4-[(Z)-2-(2-chlorophenyl)ethenyl]-5-cyano-6-oxo-1-phenylpyridazine-3-carboxylic acid?
The canonical SMILES for 4-[(Z)-2-(2-chlorophenyl)ethenyl]-5-cyano-6-oxo-1-phenylpyridazine-3-carboxylic acid is N#Cc1c(/C=C\c2ccccc2Cl)c(C(=O)O)nn(-c2ccccc2)c1=O.
What is the InChIKey of 4-[(Z)-2-(2-chlorophenyl)ethenyl]-5-cyano-6-oxo-1-phenylpyridazine-3-carboxylic acid?
The InChIKey is RXRLUJQSQPDXJC-KHPPLWFESA-N. The full InChI is InChI=1S/C20H12ClN3O3/c21-17-9-5-4-6-13(17)10-11-15-16(12-22)19(25)24(23-18(15)20(26)27)14-7-2-1-3-8-14/h1-11H,(H,26,27)/b11-10-.
What are the key properties of 4-[(Z)-2-(2-chlorophenyl)ethenyl]-5-cyano-6-oxo-1-phenylpyridazine-3-carboxylic acid?
4-[(Z)-2-(2-chlorophenyl)ethenyl]-5-cyano-6-oxo-1-phenylpyridazine-3-carboxylic acid has a molecular weight of 377.79 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-2-(2-chlorophenyl)ethenyl]-5-cyano-6-oxo-1-phenylpyridazine-3-carboxylic acid is sourced from PubChem (CID 126202121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).