5-[(2-chloro-4-nitrophenyl)diazenyl]-2-hydroxy-1-[2-(4-methoxyphenyl)ethyl]-4-methyl-6-oxopyridine-3-carbonitrile

C22H18ClN5O5 — CID 135835942

IUPAC5-[(2-chloro-4-nitrophenyl)diazenyl]-2-hydroxy-1-[2-(4-methoxyphenyl)ethyl]-4-methyl-6-oxopyridine-3-carbonitrile
SMILESCOc1ccc(CCn2c(O)c(C#N)c(C)c(/N=N/c3ccc([N+](=O)[O-])cc3Cl)c2=O)cc1
InChIInChI=1S/C22H18ClN5O5/c1-13-17(12-24)21(29)27(10-9-14-3-6-16(33-2)7-4-14)22(30)20(13)26-25-19-8-5-15(28(31)32)11-18(19)23/h3-8,11,29H,9-10H2,1-2H3/b26-25+
InChIKeyLPSUTTOGOFVRHT-OCEACIFDSA-N
MW467.87 g/mol
LogP4.96
Rot. Bonds7

About 5-[(2-chloro-4-nitrophenyl)diazenyl]-2-hydroxy-1-[2-(4-methoxyphenyl)ethyl]-4-methyl-6-oxopyridine-3-carbonitrile

5-[(2-chloro-4-nitrophenyl)diazenyl]-2-hydroxy-1-[2-(4-methoxyphenyl)ethyl]-4-methyl-6-oxopyridine-3-carbonitrile (PubChem CID 135835942) has the molecular formula C22H18ClN5O5 and a molecular weight of 467.87 g/mol. Its IUPAC name is 5-[(2-chloro-4-nitrophenyl)diazenyl]-2-hydroxy-1-[2-(4-methoxyphenyl)ethyl]-4-methyl-6-oxopyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[(2-chloro-4-nitrophenyl)diazenyl]-2-hydroxy-1-[2-(4-methoxyphenyl)ethyl]-4-methyl-6-oxopyridine-3-carbonitrile
PubChem CID135835942
Molecular FormulaC22H18ClN5O5
Molecular Weight467.87 g/mol
Exact Mass467.10
IUPAC Name5-[(2-chloro-4-nitrophenyl)diazenyl]-2-hydroxy-1-[2-(4-methoxyphenyl)ethyl]-4-methyl-6-oxopyridine-3-carbonitrile
SMILESCOc1ccc(CCn2c(O)c(C#N)c(C)c(/N=N/c3ccc([N+](=O)[O-])cc3Cl)c2=O)cc1
InChIInChI=1S/C22H18ClN5O5/c1-13-17(12-24)21(29)27(10-9-14-3-6-16(33-2)7-4-14)22(30)20(13)26-25-19-8-5-15(28(31)32)11-18(19)23/h3-8,11,29H,9-10H2,1-2H3/b26-25+
InChIKeyLPSUTTOGOFVRHT-OCEACIFDSA-N
XLogP4.96
TPSA143.11 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.87
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', '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-[(2,4-dinitrophenyl)diazenyl]-2-hydroxy-4-methyl-6-oxo-1-(2-phenylethyl)pyridine-3-carbonitrile
CID 135835249
5-[(2,4-dinitrophenyl)diazenyl]-2-hydroxy-1-(2-methoxyethyl)-4-methyl-6-oxopyridine-3-carbonitrile
CID 135835241
1-butyl-2-hydroxy-4-methyl-5-[(2-methyl-4-nitrophenyl)diazenyl]-6-oxopyridine-3-carbonitrile
CID 135835667
5-[(2,4-dichlorophenyl)diazenyl]-2-hydroxy-1-(3-methoxypropyl)-4-methyl-6-oxopyridine-3-carbonitrile
CID 135835156
1-hexyl-2-hydroxy-4-methyl-5-[(2-methyl-5-nitrophenyl)diazenyl]-6-oxopyridine-3-carbonitrile
CID 135835884
5-[(2,4-dinitrophenyl)diazenyl]-2-hydroxy-4-methyl-1-(2-methylpropyl)-6-oxopyridine-3-carbonitrile
CID 135835239
2-hydroxy-4-methyl-5-(naphthalen-1-yldiazenyl)-6-oxo-1-(2-phenylethyl)pyridine-3-carbonitrile
CID 135835485
5-[(2,4-dichlorophenyl)diazenyl]-1-hexyl-2-hydroxy-4-methyl-6-oxopyridine-3-carbonitrile
CID 135835150
2-hydroxy-1-(3-methoxypropyl)-4-methyl-5-[(4-nitrophenyl)diazenyl]-6-oxopyridine-3-carbonitrile
CID 135835093
5-[[4-(4-chlorophenoxy)-2-nitrophenyl]diazenyl]-2-hydroxy-1,4-dimethyl-6-oxopyridine-3-carbonitrile
CID 137383275
1-hexyl-2-hydroxy-5-[(4-methoxyphenyl)diazenyl]-4-methyl-6-oxopyridine-3-carbonitrile
CID 135834984
1-butyl-2-hydroxy-4-methyl-5-[(6-nitro-1,3-benzothiazol-2-yl)diazenyl]-6-oxopyridine-3-carbonitrile
CID 136814986

Frequently Asked Questions

What is the IUPAC name of 5-[(2-chloro-4-nitrophenyl)diazenyl]-2-hydroxy-1-[2-(4-methoxyphenyl)ethyl]-4-methyl-6-oxopyridine-3-carbonitrile?
The IUPAC name of 5-[(2-chloro-4-nitrophenyl)diazenyl]-2-hydroxy-1-[2-(4-methoxyphenyl)ethyl]-4-methyl-6-oxopyridine-3-carbonitrile (CID 135835942) is 5-[(2-chloro-4-nitrophenyl)diazenyl]-2-hydroxy-1-[2-(4-methoxyphenyl)ethyl]-4-methyl-6-oxopyridine-3-carbonitrile.
What is the SMILES notation for 5-[(2-chloro-4-nitrophenyl)diazenyl]-2-hydroxy-1-[2-(4-methoxyphenyl)ethyl]-4-methyl-6-oxopyridine-3-carbonitrile?
The canonical SMILES for 5-[(2-chloro-4-nitrophenyl)diazenyl]-2-hydroxy-1-[2-(4-methoxyphenyl)ethyl]-4-methyl-6-oxopyridine-3-carbonitrile is COc1ccc(CCn2c(O)c(C#N)c(C)c(/N=N/c3ccc([N+](=O)[O-])cc3Cl)c2=O)cc1.
What is the InChIKey of 5-[(2-chloro-4-nitrophenyl)diazenyl]-2-hydroxy-1-[2-(4-methoxyphenyl)ethyl]-4-methyl-6-oxopyridine-3-carbonitrile?
The InChIKey is LPSUTTOGOFVRHT-OCEACIFDSA-N. The full InChI is InChI=1S/C22H18ClN5O5/c1-13-17(12-24)21(29)27(10-9-14-3-6-16(33-2)7-4-14)22(30)20(13)26-25-19-8-5-15(28(31)32)11-18(19)23/h3-8,11,29H,9-10H2,1-2H3/b26-25+.
What are the key properties of 5-[(2-chloro-4-nitrophenyl)diazenyl]-2-hydroxy-1-[2-(4-methoxyphenyl)ethyl]-4-methyl-6-oxopyridine-3-carbonitrile?
5-[(2-chloro-4-nitrophenyl)diazenyl]-2-hydroxy-1-[2-(4-methoxyphenyl)ethyl]-4-methyl-6-oxopyridine-3-carbonitrile has a molecular weight of 467.87 g/mol, XLogP of 4.96, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chloro-4-nitrophenyl)diazenyl]-2-hydroxy-1-[2-(4-methoxyphenyl)ethyl]-4-methyl-6-oxopyridine-3-carbonitrile is sourced from PubChem (CID 135835942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).