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

C40H36FeN16O4 — CID 135983864

IUPAC1-butyl-5-[(4-cyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile;1-butyl-6-hydroxy-3-isocyano-5-[(4-isocyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-4-methylpyridin-2-one;iron
SMILESCCCCn1c(O)c(/N=N\c2c(C#N)cnn2-c2ccccn2)c(C)c(C#N)c1=O.[C-]#[N+]c1cnn(-c2ccccn2)c1/N=N/c1c(C)c([N+]#[C-])c(=O)n(CCCC)c1O.[Fe]
InChIInChI=1S/2C20H18N8O2.Fe/c1-5-6-11-27-19(29)16(22-4)13(2)17(20(27)30)25-26-18-14(21-3)12-24-28(18)15-9-7-8-10-23-15;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;/h7-10,12,30H,5-6,11H2,1-2H3;5-8,12,30H,3-4,9H2,1-2H3;/b26-25+;26-25-;
InChIKeySNGNKAIWJDWVNN-WKGHKBIHSA-N
MW860.68 g/mol
LogP8.16
Rot. Bonds12

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

1-butyl-5-[(4-cyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile;1-butyl-6-hydroxy-3-isocyano-5-[(4-isocyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-4-methylpyridin-2-one;iron (PubChem CID 135983864) has the molecular formula C40H36FeN16O4 and a molecular weight of 860.68 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;1-butyl-6-hydroxy-3-isocyano-5-[(4-isocyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-4-methylpyridin-2-one;iron.

Molecular Properties

Compound Name1-butyl-5-[(4-cyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile;1-butyl-6-hydroxy-3-isocyano-5-[(4-isocyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-4-methylpyridin-2-one;iron
PubChem CID135983864
Molecular FormulaC40H36FeN16O4
Molecular Weight860.68 g/mol
Exact Mass860.25
IUPAC Name1-butyl-5-[(4-cyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile;1-butyl-6-hydroxy-3-isocyano-5-[(4-isocyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-4-methylpyridin-2-one;iron
SMILESCCCCn1c(O)c(/N=N\c2c(C#N)cnn2-c2ccccn2)c(C)c(C#N)c1=O.[C-]#[N+]c1cnn(-c2ccccn2)c1/N=N/c1c(C)c([N+]#[C-])c(=O)n(CCCC)c1O.[Fe]
InChIInChI=1S/2C20H18N8O2.Fe/c1-5-6-11-27-19(29)16(22-4)13(2)17(20(27)30)25-26-18-14(21-3)12-24-28(18)15-9-7-8-10-23-15;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;/h7-10,12,30H,5-6,11H2,1-2H3;5-8,12,30H,3-4,9H2,1-2H3;/b26-25+;26-25-;
InChIKeySNGNKAIWJDWVNN-WKGHKBIHSA-N
XLogP8.16
TPSA251.62 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds12
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500860.68
LogP ≤ 58.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

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'}

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

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Related Compounds

5-[(1-Butyl-3-cyclohexyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carbonitrile;1-butyl-3-cyclohexyl-6-hydroxy-5-[(4-isocyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]pyrimidine-2,4-dione;iron
CID 135983831
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
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
1-Butyl-5-[(4-cyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile;1-butyl-6-hydroxy-3-isocyano-5-[(4-isocyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-4-methylpyridin-2-one;cobalt
CID 135983854
5-[(1-Butyl-3-cyclohexyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carbonitrile;1-butyl-3-cyclohexyl-6-hydroxy-5-[(4-isocyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]pyrimidine-2,4-dione;manganese
CID 135983856
1-Butyl-5-[(4-cyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile;1-butyl-6-hydroxy-3-isocyano-5-[(4-isocyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-4-methylpyridin-2-one;copper
CID 135983863
1-Butyl-5-[(4-cyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile;copper;propyl 5-[(1-butyl-2-hydroxy-5-isocyano-4-methyl-6-oxo-3-pyridinyl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate
CID 135983877
5-Hydroxy-4-[(4-isocyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-1,2-diphenylpyrazol-3-one;5-[(3-hydroxy-5-oxo-1,2-diphenylpyrazol-4-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carbonitrile;iron
CID 135983889
3-Tert-butyl-5-[(3-hydroxy-5-oxo-1,2-diphenylpyrazol-4-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carbonitrile;4-[(3-tert-butyl-4-isocyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-5-hydroxy-1,2-diphenylpyrazol-3-one;iron
CID 135983893
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
Copper;bis(ethyl 5-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate)
CID 135983900
Copper;methyl 2-[3-tert-butyl-5-[(4-cyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-6-hydroxy-2,4-dioxopyrimidin-1-yl]acetate;methyl 2-[3-tert-butyl-6-hydroxy-5-[(4-isocyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-2,4-dioxopyrimidin-1-yl]acetate
CID 135983902

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;1-butyl-6-hydroxy-3-isocyano-5-[(4-isocyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-4-methylpyridin-2-one;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;1-butyl-6-hydroxy-3-isocyano-5-[(4-isocyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-4-methylpyridin-2-one;iron (CID 135983864) is 1-butyl-5-[(4-cyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile;1-butyl-6-hydroxy-3-isocyano-5-[(4-isocyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-4-methylpyridin-2-one;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;1-butyl-6-hydroxy-3-isocyano-5-[(4-isocyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-4-methylpyridin-2-one;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;1-butyl-6-hydroxy-3-isocyano-5-[(4-isocyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-4-methylpyridin-2-one;iron is CCCCn1c(O)c(/N=N\c2c(C#N)cnn2-c2ccccn2)c(C)c(C#N)c1=O.[C-]#[N+]c1cnn(-c2ccccn2)c1/N=N/c1c(C)c([N+]#[C-])c(=O)n(CCCC)c1O.[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;1-butyl-6-hydroxy-3-isocyano-5-[(4-isocyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-4-methylpyridin-2-one;iron?
The InChIKey is SNGNKAIWJDWVNN-WKGHKBIHSA-N. The full InChI is InChI=1S/2C20H18N8O2.Fe/c1-5-6-11-27-19(29)16(22-4)13(2)17(20(27)30)25-26-18-14(21-3)12-24-28(18)15-9-7-8-10-23-15;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;/h7-10,12,30H,5-6,11H2,1-2H3;5-8,12,30H,3-4,9H2,1-2H3;/b26-25+;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;1-butyl-6-hydroxy-3-isocyano-5-[(4-isocyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-4-methylpyridin-2-one;iron?
1-butyl-5-[(4-cyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile;1-butyl-6-hydroxy-3-isocyano-5-[(4-isocyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-4-methylpyridin-2-one;iron has a molecular weight of 860.68 g/mol, XLogP of 8.16, 12 rotatable bonds, 2 hydrogen bond donors, and 18 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;1-butyl-6-hydroxy-3-isocyano-5-[(4-isocyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-4-methylpyridin-2-one;iron is sourced from PubChem (CID 135983864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).