5-[(3,4-dimethylphenyl)diazenyl]-2-hydroxy-1-(3-methoxypropyl)-4-methyl-6-oxopyridine-3-carbonitrile

C19H22N4O3 — CID 135835072

IUPAC5-[(3,4-dimethylphenyl)diazenyl]-2-hydroxy-1-(3-methoxypropyl)-4-methyl-6-oxopyridine-3-carbonitrile
SMILESCOCCCn1c(O)c(C#N)c(C)c(/N=N/c2ccc(C)c(C)c2)c1=O
InChIInChI=1S/C19H22N4O3/c1-12-6-7-15(10-13(12)2)21-22-17-14(3)16(11-20)18(24)23(19(17)25)8-5-9-26-4/h6-7,10,24H,5,8-9H2,1-4H3/b22-21+
InChIKeyHOUQZFPZWASNEO-QURGRASLSA-N
MW354.41 g/mol
LogP3.80
Rot. Bonds6

About 5-[(3,4-dimethylphenyl)diazenyl]-2-hydroxy-1-(3-methoxypropyl)-4-methyl-6-oxopyridine-3-carbonitrile

5-[(3,4-dimethylphenyl)diazenyl]-2-hydroxy-1-(3-methoxypropyl)-4-methyl-6-oxopyridine-3-carbonitrile (PubChem CID 135835072) has the molecular formula C19H22N4O3 and a molecular weight of 354.41 g/mol. Its IUPAC name is 5-[(3,4-dimethylphenyl)diazenyl]-2-hydroxy-1-(3-methoxypropyl)-4-methyl-6-oxopyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[(3,4-dimethylphenyl)diazenyl]-2-hydroxy-1-(3-methoxypropyl)-4-methyl-6-oxopyridine-3-carbonitrile
PubChem CID135835072
Molecular FormulaC19H22N4O3
Molecular Weight354.41 g/mol
Exact Mass354.17
IUPAC Name5-[(3,4-dimethylphenyl)diazenyl]-2-hydroxy-1-(3-methoxypropyl)-4-methyl-6-oxopyridine-3-carbonitrile
SMILESCOCCCn1c(O)c(C#N)c(C)c(/N=N/c2ccc(C)c(C)c2)c1=O
InChIInChI=1S/C19H22N4O3/c1-12-6-7-15(10-13(12)2)21-22-17-14(3)16(11-20)18(24)23(19(17)25)8-5-9-26-4/h6-7,10,24H,5,8-9H2,1-4H3/b22-21+
InChIKeyHOUQZFPZWASNEO-QURGRASLSA-N
XLogP3.80
TPSA99.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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
2-hydroxy-1-(3-methoxypropyl)-4-methyl-5-[(4-nitrophenyl)diazenyl]-6-oxopyridine-3-carbonitrile
CID 135835093
2-hydroxy-1-(3-methoxypropyl)-4-methyl-5-[[4-nitro-3-(trifluoromethyl)phenyl]diazenyl]-6-oxopyridine-3-carbonitrile
CID 135835827
2-[4-[[5-cyano-6-hydroxy-1-(3-methoxypropyl)-4-methyl-2-oxo-3-pyridinyl]diazenyl]phenyl]sulfonylethyl hydrogen sulfate
CID 136679307
5-[(2,4-dichlorophenyl)diazenyl]-2-hydroxy-1-(3-methoxypropyl)-4-methyl-6-oxopyridine-3-carbonitrile
CID 135835156
5-[(2-bromophenyl)diazenyl]-2-hydroxy-1-(3-methoxypropyl)-4-methyl-6-oxopyridine-3-carbonitrile
CID 135835521
1-butyl-5-[(3-chloro-4-methylphenyl)diazenyl]-2-hydroxy-4-methyl-6-oxopyridine-3-carbonitrile
CID 135835557
5-[(3-chloro-4-methoxyphenyl)diazenyl]-2-hydroxy-4-methyl-6-oxo-1-pentylpyridine-3-carbonitrile
CID 135835492
1-hexyl-2-hydroxy-5-[(4-methoxyphenyl)diazenyl]-4-methyl-6-oxopyridine-3-carbonitrile
CID 135834984
1-butyl-5-[(4-fluorophenyl)diazenyl]-2-hydroxy-4-methyl-6-oxopyridine-3-carbonitrile
CID 135835426
5-[(3,4-dimethylphenyl)diazenyl]-2-hydroxy-4-methyl-6-oxo-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile
CID 135835077
1-hexyl-2-hydroxy-4-methyl-5-[(3-methylphenyl)diazenyl]-6-oxopyridine-3-carbonitrile
CID 135835581

Frequently Asked Questions

What is the IUPAC name of 5-[(3,4-dimethylphenyl)diazenyl]-2-hydroxy-1-(3-methoxypropyl)-4-methyl-6-oxopyridine-3-carbonitrile?
The IUPAC name of 5-[(3,4-dimethylphenyl)diazenyl]-2-hydroxy-1-(3-methoxypropyl)-4-methyl-6-oxopyridine-3-carbonitrile (CID 135835072) is 5-[(3,4-dimethylphenyl)diazenyl]-2-hydroxy-1-(3-methoxypropyl)-4-methyl-6-oxopyridine-3-carbonitrile.
What is the SMILES notation for 5-[(3,4-dimethylphenyl)diazenyl]-2-hydroxy-1-(3-methoxypropyl)-4-methyl-6-oxopyridine-3-carbonitrile?
The canonical SMILES for 5-[(3,4-dimethylphenyl)diazenyl]-2-hydroxy-1-(3-methoxypropyl)-4-methyl-6-oxopyridine-3-carbonitrile is COCCCn1c(O)c(C#N)c(C)c(/N=N/c2ccc(C)c(C)c2)c1=O.
What is the InChIKey of 5-[(3,4-dimethylphenyl)diazenyl]-2-hydroxy-1-(3-methoxypropyl)-4-methyl-6-oxopyridine-3-carbonitrile?
The InChIKey is HOUQZFPZWASNEO-QURGRASLSA-N. The full InChI is InChI=1S/C19H22N4O3/c1-12-6-7-15(10-13(12)2)21-22-17-14(3)16(11-20)18(24)23(19(17)25)8-5-9-26-4/h6-7,10,24H,5,8-9H2,1-4H3/b22-21+.
What are the key properties of 5-[(3,4-dimethylphenyl)diazenyl]-2-hydroxy-1-(3-methoxypropyl)-4-methyl-6-oxopyridine-3-carbonitrile?
5-[(3,4-dimethylphenyl)diazenyl]-2-hydroxy-1-(3-methoxypropyl)-4-methyl-6-oxopyridine-3-carbonitrile has a molecular weight of 354.41 g/mol, XLogP of 3.80, 6 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-1-(3-methoxypropyl)-4-methyl-6-oxopyridine-3-carbonitrile is sourced from PubChem (CID 135835072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).