5-[(3,4-dimethylphenyl)diazenyl]-2-hydroxy-4-methyl-6-oxo-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile

C21H19N5O2 — CID 135835077

IUPAC5-[(3,4-dimethylphenyl)diazenyl]-2-hydroxy-4-methyl-6-oxo-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile
SMILESCc1ccc(/N=N/c2c(C)c(C#N)c(O)n(Cc3cccnc3)c2=O)cc1C
InChIInChI=1S/C21H19N5O2/c1-13-6-7-17(9-14(13)2)24-25-19-15(3)18(10-22)20(27)26(21(19)28)12-16-5-4-8-23-11-16/h4-9,11,27H,12H2,1-3H3/b25-24+
InChIKeyMCZIHKAGSVHVOY-OCOZRVBESA-N
MW373.42 g/mol
LogP4.21
Rot. Bonds4

About 5-[(3,4-dimethylphenyl)diazenyl]-2-hydroxy-4-methyl-6-oxo-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile

5-[(3,4-dimethylphenyl)diazenyl]-2-hydroxy-4-methyl-6-oxo-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile (PubChem CID 135835077) has the molecular formula C21H19N5O2 and a molecular weight of 373.42 g/mol. Its IUPAC name is 5-[(3,4-dimethylphenyl)diazenyl]-2-hydroxy-4-methyl-6-oxo-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[(3,4-dimethylphenyl)diazenyl]-2-hydroxy-4-methyl-6-oxo-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile
PubChem CID135835077
Molecular FormulaC21H19N5O2
Molecular Weight373.42 g/mol
Exact Mass373.15
IUPAC Name5-[(3,4-dimethylphenyl)diazenyl]-2-hydroxy-4-methyl-6-oxo-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile
SMILESCc1ccc(/N=N/c2c(C)c(C#N)c(O)n(Cc3cccnc3)c2=O)cc1C
InChIInChI=1S/C21H19N5O2/c1-13-6-7-17(9-14(13)2)24-25-19-15(3)18(10-22)20(27)26(21(19)28)12-16-5-4-8-23-11-16/h4-9,11,27H,12H2,1-3H3/b25-24+
InChIKeyMCZIHKAGSVHVOY-OCOZRVBESA-N
XLogP4.21
TPSA103.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.42
LogP ≤ 54.21
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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Related Compounds

5-[(3,4-dimethylphenyl)diazenyl]-2-hydroxy-1-(2-hydroxyethyl)-4-methyl-6-oxopyridine-3-carbonitrile
CID 940939
1-benzyl-2-hydroxy-4-methyl-5-[(3-methylphenyl)diazenyl]-6-oxopyridine-3-carbonitrile
CID 135835593
5-[(3,4-dimethylphenyl)diazenyl]-2-hydroxy-1-(3-methoxypropyl)-4-methyl-6-oxopyridine-3-carbonitrile
CID 135835072
6-hydroxy-4-methyl-2-oxo-5-(phenyliminomethyl)-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile
CID 135669029
1-benzyl-5-[(2-bromophenyl)diazenyl]-2-hydroxy-4-methyl-6-oxopyridine-3-carbonitrile
CID 135835527
1-benzyl-5-[(3-chloro-2-methylphenyl)diazenyl]-2-hydroxy-4-methyl-6-oxopyridine-3-carbonitrile
CID 135835615
6-hydroxy-4-methyl-5-(4-methylbenzoyl)-2-oxo-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile
CID 19117474
1-butyl-5-[(3-chloro-4-methylphenyl)diazenyl]-2-hydroxy-4-methyl-6-oxopyridine-3-carbonitrile
CID 135835557
6-hydroxy-5-[(2-methoxyphenyl)iminomethyl]-4-methyl-2-oxo-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile
CID 135669051
6-hydroxy-4-methyl-5-[(3-nitrophenyl)iminomethyl]-2-oxo-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile
CID 135668361
6-hydroxy-4-methyl-5-[(2-methyl-4-nitrophenyl)iminomethyl]-2-oxo-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile
CID 135668903
5-[(3-chlorophenyl)diazenyl]-1-(furan-2-ylmethyl)-2-hydroxy-4-methyl-6-oxopyridine-3-carbonitrile
CID 135835056

Frequently Asked Questions

What is the IUPAC name of 5-[(3,4-dimethylphenyl)diazenyl]-2-hydroxy-4-methyl-6-oxo-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile?
The IUPAC name of 5-[(3,4-dimethylphenyl)diazenyl]-2-hydroxy-4-methyl-6-oxo-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile (CID 135835077) is 5-[(3,4-dimethylphenyl)diazenyl]-2-hydroxy-4-methyl-6-oxo-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 5-[(3,4-dimethylphenyl)diazenyl]-2-hydroxy-4-methyl-6-oxo-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile?
The canonical SMILES for 5-[(3,4-dimethylphenyl)diazenyl]-2-hydroxy-4-methyl-6-oxo-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile is Cc1ccc(/N=N/c2c(C)c(C#N)c(O)n(Cc3cccnc3)c2=O)cc1C.
What is the InChIKey of 5-[(3,4-dimethylphenyl)diazenyl]-2-hydroxy-4-methyl-6-oxo-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile?
The InChIKey is MCZIHKAGSVHVOY-OCOZRVBESA-N. The full InChI is InChI=1S/C21H19N5O2/c1-13-6-7-17(9-14(13)2)24-25-19-15(3)18(10-22)20(27)26(21(19)28)12-16-5-4-8-23-11-16/h4-9,11,27H,12H2,1-3H3/b25-24+.
What are the key properties of 5-[(3,4-dimethylphenyl)diazenyl]-2-hydroxy-4-methyl-6-oxo-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile?
5-[(3,4-dimethylphenyl)diazenyl]-2-hydroxy-4-methyl-6-oxo-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile has a molecular weight of 373.42 g/mol, XLogP of 4.21, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,4-dimethylphenyl)diazenyl]-2-hydroxy-4-methyl-6-oxo-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 135835077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).