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

C19H21ClN4O3 — CID 135835492

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

5-[(3-chloro-4-methoxyphenyl)diazenyl]-2-hydroxy-4-methyl-6-oxo-1-pentylpyridine-3-carbonitrile (PubChem CID 135835492) has the molecular formula C19H21ClN4O3 and a molecular weight of 388.86 g/mol. Its IUPAC name is 5-[(3-chloro-4-methoxyphenyl)diazenyl]-2-hydroxy-4-methyl-6-oxo-1-pentylpyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[(3-chloro-4-methoxyphenyl)diazenyl]-2-hydroxy-4-methyl-6-oxo-1-pentylpyridine-3-carbonitrile
• PubChem CID: 135835492
• Molecular Formula: C19H21ClN4O3
• Molecular Weight: 388.86 g/mol
• Exact Mass: 388.13
• IUPAC Name: 5-[(3-chloro-4-methoxyphenyl)diazenyl]-2-hydroxy-4-methyl-6-oxo-1-pentylpyridine-3-carbonitrile
• SMILES: CCCCCn1c(O)c(C#N)c(C)c(/N=N/c2ccc(OC)c(Cl)c2)c1=O
• InChI: InChI=1S/C19H21ClN4O3/c1-4-5-6-9-24-18(25)14(11-21)12(2)17(19(24)26)23-22-13-7-8-16(27-3)15(20)10-13/h7-8,10,25H,4-6,9H2,1-3H3/b23-22+
• InChIKey: GBKIANFKFLTUJQ-GHVJWSGMSA-N
• XLogP: 5.00
• TPSA: 99.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	388.86
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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'}

Frequently Asked Questions

What is the IUPAC name of 5-[(3-chloro-4-methoxyphenyl)diazenyl]-2-hydroxy-4-methyl-6-oxo-1-pentylpyridine-3-carbonitrile?

The IUPAC name of 5-[(3-chloro-4-methoxyphenyl)diazenyl]-2-hydroxy-4-methyl-6-oxo-1-pentylpyridine-3-carbonitrile (CID 135835492) is 5-[(3-chloro-4-methoxyphenyl)diazenyl]-2-hydroxy-4-methyl-6-oxo-1-pentylpyridine-3-carbonitrile.

What is the SMILES notation for 5-[(3-chloro-4-methoxyphenyl)diazenyl]-2-hydroxy-4-methyl-6-oxo-1-pentylpyridine-3-carbonitrile?

The canonical SMILES for 5-[(3-chloro-4-methoxyphenyl)diazenyl]-2-hydroxy-4-methyl-6-oxo-1-pentylpyridine-3-carbonitrile is CCCCCn1c(O)c(C#N)c(C)c(/N=N/c2ccc(OC)c(Cl)c2)c1=O.

What is the InChIKey of 5-[(3-chloro-4-methoxyphenyl)diazenyl]-2-hydroxy-4-methyl-6-oxo-1-pentylpyridine-3-carbonitrile?

The InChIKey is GBKIANFKFLTUJQ-GHVJWSGMSA-N. The full InChI is InChI=1S/C19H21ClN4O3/c1-4-5-6-9-24-18(25)14(11-21)12(2)17(19(24)26)23-22-13-7-8-16(27-3)15(20)10-13/h7-8,10,25H,4-6,9H2,1-3H3/b23-22+.

What are the key properties of 5-[(3-chloro-4-methoxyphenyl)diazenyl]-2-hydroxy-4-methyl-6-oxo-1-pentylpyridine-3-carbonitrile?

5-[(3-chloro-4-methoxyphenyl)diazenyl]-2-hydroxy-4-methyl-6-oxo-1-pentylpyridine-3-carbonitrile has a molecular weight of 388.86 g/mol, XLogP of 5.00, 7 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]-2-hydroxy-4-methyl-6-oxo-1-pentylpyridine-3-carbonitrile is sourced from PubChem (CID 135835492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).