1-butyl-5-[(3-tert-butyl-4-cyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile;1-butyl-5-[(3-tert-butyl-4-isocyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-6-hydroxy-3-isocyano-4-methylpyridin-2-one;iron

C48H52FeN16O4 — CID 135983847

About 1-butyl-5-[(3-tert-butyl-4-cyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile;1-butyl-5-[(3-tert-butyl-4-isocyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-6-hydroxy-3-isocyano-4-methylpyridin-2-one;iron

1-butyl-5-[(3-tert-butyl-4-cyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile;1-butyl-5-[(3-tert-butyl-4-isocyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-6-hydroxy-3-isocyano-4-methylpyridin-2-one;iron (PubChem CID 135983847) has the molecular formula C48H52FeN16O4 and a molecular weight of 972.90 g/mol. Its IUPAC name is 1-butyl-5-[(3-tert-butyl-4-cyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile;1-butyl-5-[(3-tert-butyl-4-isocyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-6-hydroxy-3-isocyano-4-methylpyridin-2-one;iron.

Molecular Properties

• Compound Name: 1-butyl-5-[(3-tert-butyl-4-cyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile;1-butyl-5-[(3-tert-butyl-4-isocyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-6-hydroxy-3-isocyano-4-methylpyridin-2-one;iron
• PubChem CID: 135983847
• Molecular Formula: C48H52FeN16O4
• Molecular Weight: 972.90 g/mol
• Exact Mass: 972.37
• IUPAC Name: 1-butyl-5-[(3-tert-butyl-4-cyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile;1-butyl-5-[(3-tert-butyl-4-isocyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-6-hydroxy-3-isocyano-4-methylpyridin-2-one;iron
• SMILES: CCCCn1c(O)c(/N=N\c2c(C#N)c(C(C)(C)C)nn2-c2ccccn2)c(C)c(C#N)c1=O.[C-]#[N+]c1c(C(C)(C)C)nn(-c2ccccn2)c1/N=N/c1c(C)c([N+]#[C-])c(=O)n(CCCC)c1O.[Fe]
• InChI: InChI=1S/2C24H26N8O2.Fe/c1-8-9-14-31-22(33)17(25-6)15(2)18(23(31)34)28-29-21-19(26-7)20(24(3,4)5)30-32(21)16-12-10-11-13-27-16;1-6-7-12-31-22(33)16(13-25)15(2)19(23(31)34)28-29-21-17(14-26)20(24(3,4)5)30-32(21)18-10-8-9-11-27-18;/h10-13,34H,8-9,14H2,1-5H3;8-11,34H,6-7,12H2,1-5H3;/b29-28+;29-28-
• InChIKey: BUWFLIYFLSQMIJ-BNWQXJGWSA-N
• XLogP: 10.75
• TPSA: 251.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 12
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	972.90
LogP ≤ 5	10.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

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-[(3-tert-butyl-4-cyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile;1-butyl-5-[(3-tert-butyl-4-isocyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-6-hydroxy-3-isocyano-4-methylpyridin-2-one;iron?

The IUPAC name of 1-butyl-5-[(3-tert-butyl-4-cyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile;1-butyl-5-[(3-tert-butyl-4-isocyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-6-hydroxy-3-isocyano-4-methylpyridin-2-one;iron (CID 135983847) is 1-butyl-5-[(3-tert-butyl-4-cyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile;1-butyl-5-[(3-tert-butyl-4-isocyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-6-hydroxy-3-isocyano-4-methylpyridin-2-one;iron.

What is the SMILES notation for 1-butyl-5-[(3-tert-butyl-4-cyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile;1-butyl-5-[(3-tert-butyl-4-isocyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-6-hydroxy-3-isocyano-4-methylpyridin-2-one;iron?

The canonical SMILES for 1-butyl-5-[(3-tert-butyl-4-cyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile;1-butyl-5-[(3-tert-butyl-4-isocyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-6-hydroxy-3-isocyano-4-methylpyridin-2-one;iron is CCCCn1c(O)c(/N=N\c2c(C#N)c(C(C)(C)C)nn2-c2ccccn2)c(C)c(C#N)c1=O.[C-]#[N+]c1c(C(C)(C)C)nn(-c2ccccn2)c1/N=N/c1c(C)c([N+]#[C-])c(=O)n(CCCC)c1O.[Fe].

What is the InChIKey of 1-butyl-5-[(3-tert-butyl-4-cyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile;1-butyl-5-[(3-tert-butyl-4-isocyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-6-hydroxy-3-isocyano-4-methylpyridin-2-one;iron?

The InChIKey is BUWFLIYFLSQMIJ-BNWQXJGWSA-N. The full InChI is InChI=1S/2C24H26N8O2.Fe/c1-8-9-14-31-22(33)17(25-6)15(2)18(23(31)34)28-29-21-19(26-7)20(24(3,4)5)30-32(21)16-12-10-11-13-27-16;1-6-7-12-31-22(33)16(13-25)15(2)19(23(31)34)28-29-21-17(14-26)20(24(3,4)5)30-32(21)18-10-8-9-11-27-18;/h10-13,34H,8-9,14H2,1-5H3;8-11,34H,6-7,12H2,1-5H3;/b29-28+;29-28-;.

What are the key properties of 1-butyl-5-[(3-tert-butyl-4-cyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile;1-butyl-5-[(3-tert-butyl-4-isocyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-6-hydroxy-3-isocyano-4-methylpyridin-2-one;iron?

1-butyl-5-[(3-tert-butyl-4-cyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile;1-butyl-5-[(3-tert-butyl-4-isocyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-6-hydroxy-3-isocyano-4-methylpyridin-2-one;iron has a molecular weight of 972.90 g/mol, XLogP of 10.75, 12 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 1-butyl-5-[(3-tert-butyl-4-cyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile;1-butyl-5-[(3-tert-butyl-4-isocyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-6-hydroxy-3-isocyano-4-methylpyridin-2-one;iron is sourced from PubChem (CID 135983847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).