3-tert-butyl-5-[(5-hydroxy-1-methyl-3-oxo-2-phenylpyrazol-4-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carbonitrile;4-[(3-tert-butyl-4-isocyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-5-hydroxy-1-methyl-2-phenylpyrazol-3-one;iron

C46H44FeN16O4 — CID 135983834

About 3-tert-butyl-5-[(5-hydroxy-1-methyl-3-oxo-2-phenylpyrazol-4-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carbonitrile;4-[(3-tert-butyl-4-isocyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-5-hydroxy-1-methyl-2-phenylpyrazol-3-one;iron

3-tert-butyl-5-[(5-hydroxy-1-methyl-3-oxo-2-phenylpyrazol-4-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carbonitrile;4-[(3-tert-butyl-4-isocyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-5-hydroxy-1-methyl-2-phenylpyrazol-3-one;iron (PubChem CID 135983834) has the molecular formula C46H44FeN16O4 and a molecular weight of 940.81 g/mol. Its IUPAC name is 3-tert-butyl-5-[(5-hydroxy-1-methyl-3-oxo-2-phenylpyrazol-4-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carbonitrile;4-[(3-tert-butyl-4-isocyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-5-hydroxy-1-methyl-2-phenylpyrazol-3-one;iron.

Molecular Properties

• Compound Name: 3-tert-butyl-5-[(5-hydroxy-1-methyl-3-oxo-2-phenylpyrazol-4-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carbonitrile;4-[(3-tert-butyl-4-isocyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-5-hydroxy-1-methyl-2-phenylpyrazol-3-one;iron
• PubChem CID: 135983834
• Molecular Formula: C46H44FeN16O4
• Molecular Weight: 940.81 g/mol
• Exact Mass: 940.31
• IUPAC Name: 3-tert-butyl-5-[(5-hydroxy-1-methyl-3-oxo-2-phenylpyrazol-4-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carbonitrile;4-[(3-tert-butyl-4-isocyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-5-hydroxy-1-methyl-2-phenylpyrazol-3-one;iron
• SMILES: Cn1c(O)c(/N=N/c2c(C#N)c(C(C)(C)C)nn2-c2ccccn2)c(=O)n1-c1ccccc1.[C-]#[N+]c1c(C(C)(C)C)nn(-c2ccccn2)c1/N=N/c1c(O)n(C)n(-c2ccccc2)c1=O.[Fe]
• InChI: InChI=1S/2C23H22N8O2.Fe/c1-23(2,3)19-17(24-4)20(30(28-19)16-13-9-10-14-25-16)27-26-18-21(32)29(5)31(22(18)33)15-11-7-6-8-12-15;1-23(2,3)19-16(14-24)20(30(28-19)17-12-8-9-13-25-17)27-26-18-21(32)29(4)31(22(18)33)15-10-6-5-7-11-15;/h6-14,32H,1-3,5H3;5-13,32H,1-4H3;/b2*27-26+
• InChIKey: FKEPYZYXWLQLES-QHPFWTHUSA-N
• XLogP: 8.77
• TPSA: 233.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 19
• Rotatable Bonds: 8
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	940.81
LogP ≤ 5	8.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	19

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 3-tert-butyl-5-[(5-hydroxy-1-methyl-3-oxo-2-phenylpyrazol-4-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carbonitrile;4-[(3-tert-butyl-4-isocyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-5-hydroxy-1-methyl-2-phenylpyrazol-3-one;iron?

The IUPAC name of 3-tert-butyl-5-[(5-hydroxy-1-methyl-3-oxo-2-phenylpyrazol-4-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carbonitrile;4-[(3-tert-butyl-4-isocyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-5-hydroxy-1-methyl-2-phenylpyrazol-3-one;iron (CID 135983834) is 3-tert-butyl-5-[(5-hydroxy-1-methyl-3-oxo-2-phenylpyrazol-4-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carbonitrile;4-[(3-tert-butyl-4-isocyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-5-hydroxy-1-methyl-2-phenylpyrazol-3-one;iron.

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

The canonical SMILES for 3-tert-butyl-5-[(5-hydroxy-1-methyl-3-oxo-2-phenylpyrazol-4-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carbonitrile;4-[(3-tert-butyl-4-isocyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-5-hydroxy-1-methyl-2-phenylpyrazol-3-one;iron is Cn1c(O)c(/N=N/c2c(C#N)c(C(C)(C)C)nn2-c2ccccn2)c(=O)n1-c1ccccc1.[C-]#[N+]c1c(C(C)(C)C)nn(-c2ccccn2)c1/N=N/c1c(O)n(C)n(-c2ccccc2)c1=O.[Fe].

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

The InChIKey is FKEPYZYXWLQLES-QHPFWTHUSA-N. The full InChI is InChI=1S/2C23H22N8O2.Fe/c1-23(2,3)19-17(24-4)20(30(28-19)16-13-9-10-14-25-16)27-26-18-21(32)29(5)31(22(18)33)15-11-7-6-8-12-15;1-23(2,3)19-16(14-24)20(30(28-19)17-12-8-9-13-25-17)27-26-18-21(32)29(4)31(22(18)33)15-10-6-5-7-11-15;/h6-14,32H,1-3,5H3;5-13,32H,1-4H3;/b2*27-26+;.

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

3-tert-butyl-5-[(5-hydroxy-1-methyl-3-oxo-2-phenylpyrazol-4-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carbonitrile;4-[(3-tert-butyl-4-isocyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-5-hydroxy-1-methyl-2-phenylpyrazol-3-one;iron has a molecular weight of 940.81 g/mol, XLogP of 8.77, 8 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 3-tert-butyl-5-[(5-hydroxy-1-methyl-3-oxo-2-phenylpyrazol-4-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carbonitrile;4-[(3-tert-butyl-4-isocyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-5-hydroxy-1-methyl-2-phenylpyrazol-3-one;iron is sourced from PubChem (CID 135983834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).