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

C20H21ClN4O3 — CID 135835501

IUPAC5-[(3-chloro-4-methoxyphenyl)diazenyl]-1-cyclohexyl-2-hydroxy-4-methyl-6-oxopyridine-3-carbonitrile
SMILESCOc1ccc(/N=N/c2c(C)c(C#N)c(O)n(C3CCCCC3)c2=O)cc1Cl
InChIInChI=1S/C20H21ClN4O3/c1-12-15(11-22)19(26)25(14-6-4-3-5-7-14)20(27)18(12)24-23-13-8-9-17(28-2)16(21)10-13/h8-10,14,26H,3-7H2,1-2H3/b24-23+
InChIKeyLUOWWIGZNCBMMD-WCWDXBQESA-N
MW400.87 g/mol
LogP5.32
Rot. Bonds4

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

5-[(3-chloro-4-methoxyphenyl)diazenyl]-1-cyclohexyl-2-hydroxy-4-methyl-6-oxopyridine-3-carbonitrile (PubChem CID 135835501) has the molecular formula C20H21ClN4O3 and a molecular weight of 400.87 g/mol. Its IUPAC name is 5-[(3-chloro-4-methoxyphenyl)diazenyl]-1-cyclohexyl-2-hydroxy-4-methyl-6-oxopyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[(3-chloro-4-methoxyphenyl)diazenyl]-1-cyclohexyl-2-hydroxy-4-methyl-6-oxopyridine-3-carbonitrile
PubChem CID135835501
Molecular FormulaC20H21ClN4O3
Molecular Weight400.87 g/mol
Exact Mass400.13
IUPAC Name5-[(3-chloro-4-methoxyphenyl)diazenyl]-1-cyclohexyl-2-hydroxy-4-methyl-6-oxopyridine-3-carbonitrile
SMILESCOc1ccc(/N=N/c2c(C)c(C#N)c(O)n(C3CCCCC3)c2=O)cc1Cl
InChIInChI=1S/C20H21ClN4O3/c1-12-15(11-22)19(26)25(14-6-4-3-5-7-14)20(27)18(12)24-23-13-8-9-17(28-2)16(21)10-13/h8-10,14,26H,3-7H2,1-2H3/b24-23+
InChIKeyLUOWWIGZNCBMMD-WCWDXBQESA-N
XLogP5.32
TPSA99.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.87
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-chloro-4-methoxyphenyl)diazenyl]-1-cyclohexyl-2-hydroxy-4-methyl-6-oxopyridine-3-carbonitrile?
The IUPAC name of 5-[(3-chloro-4-methoxyphenyl)diazenyl]-1-cyclohexyl-2-hydroxy-4-methyl-6-oxopyridine-3-carbonitrile (CID 135835501) is 5-[(3-chloro-4-methoxyphenyl)diazenyl]-1-cyclohexyl-2-hydroxy-4-methyl-6-oxopyridine-3-carbonitrile.
What is the SMILES notation for 5-[(3-chloro-4-methoxyphenyl)diazenyl]-1-cyclohexyl-2-hydroxy-4-methyl-6-oxopyridine-3-carbonitrile?
The canonical SMILES for 5-[(3-chloro-4-methoxyphenyl)diazenyl]-1-cyclohexyl-2-hydroxy-4-methyl-6-oxopyridine-3-carbonitrile is COc1ccc(/N=N/c2c(C)c(C#N)c(O)n(C3CCCCC3)c2=O)cc1Cl.
What is the InChIKey of 5-[(3-chloro-4-methoxyphenyl)diazenyl]-1-cyclohexyl-2-hydroxy-4-methyl-6-oxopyridine-3-carbonitrile?
The InChIKey is LUOWWIGZNCBMMD-WCWDXBQESA-N. The full InChI is InChI=1S/C20H21ClN4O3/c1-12-15(11-22)19(26)25(14-6-4-3-5-7-14)20(27)18(12)24-23-13-8-9-17(28-2)16(21)10-13/h8-10,14,26H,3-7H2,1-2H3/b24-23+.
What are the key properties of 5-[(3-chloro-4-methoxyphenyl)diazenyl]-1-cyclohexyl-2-hydroxy-4-methyl-6-oxopyridine-3-carbonitrile?
5-[(3-chloro-4-methoxyphenyl)diazenyl]-1-cyclohexyl-2-hydroxy-4-methyl-6-oxopyridine-3-carbonitrile has a molecular weight of 400.87 g/mol, XLogP of 5.32, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-chloro-4-methoxyphenyl)diazenyl]-1-cyclohexyl-2-hydroxy-4-methyl-6-oxopyridine-3-carbonitrile is sourced from PubChem (CID 135835501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).