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

C20H11FN4O5 — CID 126212956

IUPAC5-cyano-1-(4-fluorophenyl)-4-[(E)-2-(2-nitrophenyl)ethenyl]-6-oxopyridazine-3-carboxylic acid
SMILESN#Cc1c(/C=C/c2ccccc2[N+](=O)[O-])c(C(=O)O)nn(-c2ccc(F)cc2)c1=O
InChIInChI=1S/C20H11FN4O5/c21-13-6-8-14(9-7-13)24-19(26)16(11-22)15(18(23-24)20(27)28)10-5-12-3-1-2-4-17(12)25(29)30/h1-10H,(H,27,28)/b10-5+
InChIKeyWVEGQUVIOJKMAJ-BJMVGYQFSA-N
MW406.33 g/mol
LogP3.02
Rot. Bonds5

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

5-cyano-1-(4-fluorophenyl)-4-[(E)-2-(2-nitrophenyl)ethenyl]-6-oxopyridazine-3-carboxylic acid (PubChem CID 126212956) has the molecular formula C20H11FN4O5 and a molecular weight of 406.33 g/mol. Its IUPAC name is 5-cyano-1-(4-fluorophenyl)-4-[(E)-2-(2-nitrophenyl)ethenyl]-6-oxopyridazine-3-carboxylic acid.

Molecular Properties

Compound Name5-cyano-1-(4-fluorophenyl)-4-[(E)-2-(2-nitrophenyl)ethenyl]-6-oxopyridazine-3-carboxylic acid
PubChem CID126212956
Molecular FormulaC20H11FN4O5
Molecular Weight406.33 g/mol
Exact Mass406.07
IUPAC Name5-cyano-1-(4-fluorophenyl)-4-[(E)-2-(2-nitrophenyl)ethenyl]-6-oxopyridazine-3-carboxylic acid
SMILESN#Cc1c(/C=C/c2ccccc2[N+](=O)[O-])c(C(=O)O)nn(-c2ccc(F)cc2)c1=O
InChIInChI=1S/C20H11FN4O5/c21-13-6-8-14(9-7-13)24-19(26)16(11-22)15(18(23-24)20(27)28)10-5-12-3-1-2-4-17(12)25(29)30/h1-10H,(H,27,28)/b10-5+
InChIKeyWVEGQUVIOJKMAJ-BJMVGYQFSA-N
XLogP3.02
TPSA139.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.33
LogP ≤ 53.02
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-ethoxyphenyl)-4-[(E)-2-(2-nitrophenyl)ethenyl]-6-oxopyridazine-3-carboxylic acid
CID 126204090
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-[(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
5-cyano-4-methyl-N-[(E)-(2-nitrophenyl)methylideneamino]-6-oxo-1-phenylpyridazine-3-carboxamide
CID 126077875
4-[(Z)-2-(2-chloro-5-nitrophenyl)ethenyl]-5-cyano-1-(3-methylphenyl)-6-oxopyridazine-3-carboxylic acid
CID 126205077
4-[(Z)-2-(3-bromophenyl)ethenyl]-1-(4-chlorophenyl)-5-cyano-6-oxopyridazine-3-carboxylic acid
CID 126210492
5-cyano-1-(2-methylphenyl)-4-[(Z)-2-(4-nitrophenyl)ethenyl]-6-oxopyridazine-3-carboxylic acid
CID 126199386
4-[(Z)-2-(3-bromophenyl)ethenyl]-5-cyano-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylic acid
CID 126202814
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

Frequently Asked Questions

What is the IUPAC name of 5-cyano-1-(4-fluorophenyl)-4-[(E)-2-(2-nitrophenyl)ethenyl]-6-oxopyridazine-3-carboxylic acid?
The IUPAC name of 5-cyano-1-(4-fluorophenyl)-4-[(E)-2-(2-nitrophenyl)ethenyl]-6-oxopyridazine-3-carboxylic acid (CID 126212956) is 5-cyano-1-(4-fluorophenyl)-4-[(E)-2-(2-nitrophenyl)ethenyl]-6-oxopyridazine-3-carboxylic acid.
What is the SMILES notation for 5-cyano-1-(4-fluorophenyl)-4-[(E)-2-(2-nitrophenyl)ethenyl]-6-oxopyridazine-3-carboxylic acid?
The canonical SMILES for 5-cyano-1-(4-fluorophenyl)-4-[(E)-2-(2-nitrophenyl)ethenyl]-6-oxopyridazine-3-carboxylic acid is N#Cc1c(/C=C/c2ccccc2[N+](=O)[O-])c(C(=O)O)nn(-c2ccc(F)cc2)c1=O.
What is the InChIKey of 5-cyano-1-(4-fluorophenyl)-4-[(E)-2-(2-nitrophenyl)ethenyl]-6-oxopyridazine-3-carboxylic acid?
The InChIKey is WVEGQUVIOJKMAJ-BJMVGYQFSA-N. The full InChI is InChI=1S/C20H11FN4O5/c21-13-6-8-14(9-7-13)24-19(26)16(11-22)15(18(23-24)20(27)28)10-5-12-3-1-2-4-17(12)25(29)30/h1-10H,(H,27,28)/b10-5+.
What are the key properties of 5-cyano-1-(4-fluorophenyl)-4-[(E)-2-(2-nitrophenyl)ethenyl]-6-oxopyridazine-3-carboxylic acid?
5-cyano-1-(4-fluorophenyl)-4-[(E)-2-(2-nitrophenyl)ethenyl]-6-oxopyridazine-3-carboxylic acid has a molecular weight of 406.33 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-1-(4-fluorophenyl)-4-[(E)-2-(2-nitrophenyl)ethenyl]-6-oxopyridazine-3-carboxylic acid is sourced from PubChem (CID 126212956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).