bis(1-butyl-5-[(4-cyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile);copper;ethyl 5-[(1-butyl-2-hydroxy-5-isocyano-4-methyl-6-oxo-3-pyridinyl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate;bis(ethyl 5-[(2-hydroxy-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-3-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate);iron;propyl 5-[(1-butyl-2-hydroxy-5-isocyano-4-methyl-6-oxo-3-pyridinyl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate

C125H126Cu2FeN40O24 — CID 158280236

About bis(1-butyl-5-[(4-cyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile);copper;ethyl 5-[(1-butyl-2-hydroxy-5-isocyano-4-methyl-6-oxo-3-pyridinyl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate;bis(ethyl 5-[(2-hydroxy-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-3-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate);iron;propyl 5-[(1-butyl-2-hydroxy-5-isocyano-4-methyl-6-oxo-3-pyridinyl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate

bis(1-butyl-5-[(4-cyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile);copper;ethyl 5-[(1-butyl-2-hydroxy-5-isocyano-4-methyl-6-oxo-3-pyridinyl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate;bis(ethyl 5-[(2-hydroxy-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-3-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate);iron;propyl 5-[(1-butyl-2-hydroxy-5-isocyano-4-methyl-6-oxo-3-pyridinyl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate (PubChem CID 158280236) has the molecular formula C125H126Cu2FeN40O24 and a molecular weight of 2755.58 g/mol. Its IUPAC name is bis(1-butyl-5-[(4-cyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile);copper;ethyl 5-[(1-butyl-2-hydroxy-5-isocyano-4-methyl-6-oxo-3-pyridinyl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate;bis(ethyl 5-[(2-hydroxy-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-3-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate);iron;propyl 5-[(1-butyl-2-hydroxy-5-isocyano-4-methyl-6-oxo-3-pyridinyl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate.

Molecular Properties

• Compound Name: bis(1-butyl-5-[(4-cyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile);copper;ethyl 5-[(1-butyl-2-hydroxy-5-isocyano-4-methyl-6-oxo-3-pyridinyl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate;bis(ethyl 5-[(2-hydroxy-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-3-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate);iron;propyl 5-[(1-butyl-2-hydroxy-5-isocyano-4-methyl-6-oxo-3-pyridinyl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate
• PubChem CID: 158280236
• Molecular Formula: C125H126Cu2FeN40O24
• Molecular Weight: 2755.58 g/mol
• Exact Mass: 2752.78
• IUPAC Name: bis(1-butyl-5-[(4-cyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile);copper;ethyl 5-[(1-butyl-2-hydroxy-5-isocyano-4-methyl-6-oxo-3-pyridinyl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate;bis(ethyl 5-[(2-hydroxy-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-3-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate);iron;propyl 5-[(1-butyl-2-hydroxy-5-isocyano-4-methyl-6-oxo-3-pyridinyl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate
• SMILES: CCCCn1c(O)c(/N=N\c2c(C#N)cnn2-c2ccccn2)c(C)c(C#N)c1=O.CCCCn1c(O)c(/N=N\c2c(C#N)cnn2-c2ccccn2)c(C)c(C#N)c1=O.CCOC(=O)c1cnn(-c2ccccn2)c1/N=N/C1=C(O)OC2(CCCCC2)OC1=O.CCOC(=O)c1cnn(-c2ccccn2)c1/N=N/C1=C(O)OC2(CCCCC2)OC1=O.[C-]#[N+]c1c(C)c(/N=N/c2c(C(=O)OCC)cnn2-c2ccccn2)c(O)n(CCCC)c1=O.[C-]#[N+]c1c(C)c(/N=N/c2c(C(=O)OCCC)cnn2-c2ccccn2)c(O)n(CCCC)c1=O.[Cu].[Cu].[Fe]
• InChI: InChI=1S/C23H25N7O4.C22H23N7O4.2C20H18N8O2.2C20H21N5O6.2Cu.Fe/c1-5-7-12-29-21(31)18(24-4)15(3)19(22(29)32)27-28-20-16(23(33)34-13-6-2)14-26-30(20)17-10-8-9-11-25-17;1-5-7-12-28-20(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;2*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;2*1-2-29-17(26)13-12-22-25(14-8-4-7-11-21-14)16(13)24-23-15-18(27)30-20(31-19(15)28)9-5-3-6-10-20;;;/h8-11,14,32H,5-7,12-13H2,1-3H3;8-11,13,31H,5-7,12H2,1-3H3;2*5-8,12,30H,3-4,9H2,1-2H3;2*4,7-8,11-12,27H,2-3,5-6,9-10H2,1H3;;;/b28-27+;27-26+;2*26-25-;2*24-23+
• InChIKey: SKBCGVMNNXTZMS-GLGQHVIJSA-N
• XLogP: 22.94
• TPSA: 822.10 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 62
• Rotatable Bonds: 39
• Heavy Atoms: 192
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2755.58
LogP ≤ 5	22.94
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	62

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', '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 bis(1-butyl-5-[(4-cyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile);copper;ethyl 5-[(1-butyl-2-hydroxy-5-isocyano-4-methyl-6-oxo-3-pyridinyl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate;bis(ethyl 5-[(2-hydroxy-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-3-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate);iron;propyl 5-[(1-butyl-2-hydroxy-5-isocyano-4-methyl-6-oxo-3-pyridinyl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate?

The IUPAC name of bis(1-butyl-5-[(4-cyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile);copper;ethyl 5-[(1-butyl-2-hydroxy-5-isocyano-4-methyl-6-oxo-3-pyridinyl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate;bis(ethyl 5-[(2-hydroxy-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-3-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate);iron;propyl 5-[(1-butyl-2-hydroxy-5-isocyano-4-methyl-6-oxo-3-pyridinyl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate (CID 158280236) is bis(1-butyl-5-[(4-cyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile);copper;ethyl 5-[(1-butyl-2-hydroxy-5-isocyano-4-methyl-6-oxo-3-pyridinyl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate;bis(ethyl 5-[(2-hydroxy-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-3-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate);iron;propyl 5-[(1-butyl-2-hydroxy-5-isocyano-4-methyl-6-oxo-3-pyridinyl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate.

What is the SMILES notation for bis(1-butyl-5-[(4-cyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile);copper;ethyl 5-[(1-butyl-2-hydroxy-5-isocyano-4-methyl-6-oxo-3-pyridinyl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate;bis(ethyl 5-[(2-hydroxy-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-3-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate);iron;propyl 5-[(1-butyl-2-hydroxy-5-isocyano-4-methyl-6-oxo-3-pyridinyl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate?

The canonical SMILES for bis(1-butyl-5-[(4-cyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile);copper;ethyl 5-[(1-butyl-2-hydroxy-5-isocyano-4-methyl-6-oxo-3-pyridinyl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate;bis(ethyl 5-[(2-hydroxy-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-3-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate);iron;propyl 5-[(1-butyl-2-hydroxy-5-isocyano-4-methyl-6-oxo-3-pyridinyl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate is CCCCn1c(O)c(/N=N\c2c(C#N)cnn2-c2ccccn2)c(C)c(C#N)c1=O.CCCCn1c(O)c(/N=N\c2c(C#N)cnn2-c2ccccn2)c(C)c(C#N)c1=O.CCOC(=O)c1cnn(-c2ccccn2)c1/N=N/C1=C(O)OC2(CCCCC2)OC1=O.CCOC(=O)c1cnn(-c2ccccn2)c1/N=N/C1=C(O)OC2(CCCCC2)OC1=O.[C-]#[N+]c1c(C)c(/N=N/c2c(C(=O)OCC)cnn2-c2ccccn2)c(O)n(CCCC)c1=O.[C-]#[N+]c1c(C)c(/N=N/c2c(C(=O)OCCC)cnn2-c2ccccn2)c(O)n(CCCC)c1=O.[Cu].[Cu].[Fe].

What is the InChIKey of bis(1-butyl-5-[(4-cyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile);copper;ethyl 5-[(1-butyl-2-hydroxy-5-isocyano-4-methyl-6-oxo-3-pyridinyl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate;bis(ethyl 5-[(2-hydroxy-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-3-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate);iron;propyl 5-[(1-butyl-2-hydroxy-5-isocyano-4-methyl-6-oxo-3-pyridinyl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate?

The InChIKey is SKBCGVMNNXTZMS-GLGQHVIJSA-N. The full InChI is InChI=1S/C23H25N7O4.C22H23N7O4.2C20H18N8O2.2C20H21N5O6.2Cu.Fe/c1-5-7-12-29-21(31)18(24-4)15(3)19(22(29)32)27-28-20-16(23(33)34-13-6-2)14-26-30(20)17-10-8-9-11-25-17;1-5-7-12-28-20(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;2*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;2*1-2-29-17(26)13-12-22-25(14-8-4-7-11-21-14)16(13)24-23-15-18(27)30-20(31-19(15)28)9-5-3-6-10-20;;;/h8-11,14,32H,5-7,12-13H2,1-3H3;8-11,13,31H,5-7,12H2,1-3H3;2*5-8,12,30H,3-4,9H2,1-2H3;2*4,7-8,11-12,27H,2-3,5-6,9-10H2,1H3;;;/b28-27+;27-26+;2*26-25-;2*24-23+;;;.

What are the key properties of bis(1-butyl-5-[(4-cyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile);copper;ethyl 5-[(1-butyl-2-hydroxy-5-isocyano-4-methyl-6-oxo-3-pyridinyl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate;bis(ethyl 5-[(2-hydroxy-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-3-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate);iron;propyl 5-[(1-butyl-2-hydroxy-5-isocyano-4-methyl-6-oxo-3-pyridinyl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate?

bis(1-butyl-5-[(4-cyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile);copper;ethyl 5-[(1-butyl-2-hydroxy-5-isocyano-4-methyl-6-oxo-3-pyridinyl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate;bis(ethyl 5-[(2-hydroxy-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-3-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate);iron;propyl 5-[(1-butyl-2-hydroxy-5-isocyano-4-methyl-6-oxo-3-pyridinyl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate has a molecular weight of 2755.58 g/mol, XLogP of 22.94, 39 rotatable bonds, 6 hydrogen bond donors, and 62 hydrogen bond acceptors.

Where does this data come from?

All data for bis(1-butyl-5-[(4-cyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile);copper;ethyl 5-[(1-butyl-2-hydroxy-5-isocyano-4-methyl-6-oxo-3-pyridinyl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate;bis(ethyl 5-[(2-hydroxy-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-3-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate);iron;propyl 5-[(1-butyl-2-hydroxy-5-isocyano-4-methyl-6-oxo-3-pyridinyl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate is sourced from PubChem (CID 158280236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).