1-butyl-5-[(4-cyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile;ethyl 5-[(1-butyl-2-hydroxy-5-isocyano-4-methyl-6-oxo-3-pyridinyl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate;iron

C42H41FeN15O6 — CID 135983898

About 1-butyl-5-[(4-cyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile;ethyl 5-[(1-butyl-2-hydroxy-5-isocyano-4-methyl-6-oxo-3-pyridinyl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate;iron

1-butyl-5-[(4-cyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile;ethyl 5-[(1-butyl-2-hydroxy-5-isocyano-4-methyl-6-oxo-3-pyridinyl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate;iron (PubChem CID 135983898) has the molecular formula C42H41FeN15O6 and a molecular weight of 907.73 g/mol. Its IUPAC name is 1-butyl-5-[(4-cyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile;ethyl 5-[(1-butyl-2-hydroxy-5-isocyano-4-methyl-6-oxo-3-pyridinyl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate;iron.

Molecular Properties

• Compound Name: 1-butyl-5-[(4-cyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile;ethyl 5-[(1-butyl-2-hydroxy-5-isocyano-4-methyl-6-oxo-3-pyridinyl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate;iron
• PubChem CID: 135983898
• Molecular Formula: C42H41FeN15O6
• Molecular Weight: 907.73 g/mol
• Exact Mass: 907.27
• IUPAC Name: 1-butyl-5-[(4-cyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile;ethyl 5-[(1-butyl-2-hydroxy-5-isocyano-4-methyl-6-oxo-3-pyridinyl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate;iron
• SMILES: CCCCn1c(O)c(/N=N\c2c(C#N)cnn2-c2ccccn2)c(C)c(C#N)c1=O.[C-]#[N+]c1c(C)c(/N=N/c2c(C(=O)OCC)cnn2-c2ccccn2)c(O)n(CCCC)c1=O.[Fe]
• InChI: InChI=1S/C22H23N7O4.C20H18N8O2.Fe/c1-5-7-12-28-20(30)17(23-4)14(3)18(21(28)31)26-27-19-15(22(32)33-6-2)13-25-29(19)16-10-8-9-11-24-16;1-3-4-9-27-19(29)15(11-22)13(2)17(20(27)30)25-26-18-14(10-21)12-24-28(18)16-7-5-6-8-23-16;/h8-11,13,31H,5-7,12H2,1-3H3;5-8,12,30H,3-4,9H2,1-2H3;/b27-26+;26-25-
• InChIKey: NQNODULKYHMLLI-IGQZKFQESA-N
• XLogP: 7.79
• TPSA: 273.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 20
• Rotatable Bonds: 14
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	907.73
LogP ≤ 5	7.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-butyl-5-[(4-cyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile;ethyl 5-[(1-butyl-2-hydroxy-5-isocyano-4-methyl-6-oxo-3-pyridinyl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate;iron?

The IUPAC name of 1-butyl-5-[(4-cyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile;ethyl 5-[(1-butyl-2-hydroxy-5-isocyano-4-methyl-6-oxo-3-pyridinyl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate;iron (CID 135983898) is 1-butyl-5-[(4-cyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile;ethyl 5-[(1-butyl-2-hydroxy-5-isocyano-4-methyl-6-oxo-3-pyridinyl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate;iron.

What is the SMILES notation for 1-butyl-5-[(4-cyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile;ethyl 5-[(1-butyl-2-hydroxy-5-isocyano-4-methyl-6-oxo-3-pyridinyl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate;iron?

The canonical SMILES for 1-butyl-5-[(4-cyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile;ethyl 5-[(1-butyl-2-hydroxy-5-isocyano-4-methyl-6-oxo-3-pyridinyl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate;iron is CCCCn1c(O)c(/N=N\c2c(C#N)cnn2-c2ccccn2)c(C)c(C#N)c1=O.[C-]#[N+]c1c(C)c(/N=N/c2c(C(=O)OCC)cnn2-c2ccccn2)c(O)n(CCCC)c1=O.[Fe].

What is the InChIKey of 1-butyl-5-[(4-cyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile;ethyl 5-[(1-butyl-2-hydroxy-5-isocyano-4-methyl-6-oxo-3-pyridinyl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate;iron?

The InChIKey is NQNODULKYHMLLI-IGQZKFQESA-N. The full InChI is InChI=1S/C22H23N7O4.C20H18N8O2.Fe/c1-5-7-12-28-20(30)17(23-4)14(3)18(21(28)31)26-27-19-15(22(32)33-6-2)13-25-29(19)16-10-8-9-11-24-16;1-3-4-9-27-19(29)15(11-22)13(2)17(20(27)30)25-26-18-14(10-21)12-24-28(18)16-7-5-6-8-23-16;/h8-11,13,31H,5-7,12H2,1-3H3;5-8,12,30H,3-4,9H2,1-2H3;/b27-26+;26-25-;.

What are the key properties of 1-butyl-5-[(4-cyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile;ethyl 5-[(1-butyl-2-hydroxy-5-isocyano-4-methyl-6-oxo-3-pyridinyl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate;iron?

1-butyl-5-[(4-cyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile;ethyl 5-[(1-butyl-2-hydroxy-5-isocyano-4-methyl-6-oxo-3-pyridinyl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate;iron has a molecular weight of 907.73 g/mol, XLogP of 7.79, 14 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 1-butyl-5-[(4-cyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile;ethyl 5-[(1-butyl-2-hydroxy-5-isocyano-4-methyl-6-oxo-3-pyridinyl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate;iron is sourced from PubChem (CID 135983898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).