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

C56H48FeN16O4 — CID 135983893

IUPAC3-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
SMILESCC(C)(C)c1nn(-c2ccccn2)c(/N=N/c2c(O)n(-c3ccccc3)n(-c3ccccc3)c2=O)c1C#N.[C-]#[N+]c1c(C(C)(C)C)nn(-c2ccccn2)c1/N=N/c1c(O)n(-c2ccccc2)n(-c2ccccc2)c1=O.[Fe]
InChIInChI=1S/2C28H24N8O2.Fe/c1-28(2,3)24-22(29-4)25(34(33-24)21-17-11-12-18-30-21)32-31-23-26(37)35(19-13-7-5-8-14-19)36(27(23)38)20-15-9-6-10-16-20;1-28(2,3)24-21(18-29)25(34(33-24)22-16-10-11-17-30-22)32-31-23-26(37)35(19-12-6-4-7-13-19)36(27(23)38)20-14-8-5-9-15-20;/h5-18,37H,1-3H3;4-17,37H,1-3H3;/b2*32-31+;
InChIKeyRBKRKTRNBBFIOK-FWZALCIQSA-N
MW1064.95 g/mol
LogP11.67
Rot. Bonds10

About 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

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 (PubChem CID 135983893) has the molecular formula C56H48FeN16O4 and a molecular weight of 1064.95 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID135983893
Molecular FormulaC56H48FeN16O4
Molecular Weight1064.95 g/mol
Exact Mass1064.34
IUPAC Name3-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
SMILESCC(C)(C)c1nn(-c2ccccn2)c(/N=N/c2c(O)n(-c3ccccc3)n(-c3ccccc3)c2=O)c1C#N.[C-]#[N+]c1c(C(C)(C)C)nn(-c2ccccn2)c1/N=N/c1c(O)n(-c2ccccc2)n(-c2ccccc2)c1=O.[Fe]
InChIInChI=1S/2C28H24N8O2.Fe/c1-28(2,3)24-22(29-4)25(34(33-24)21-17-11-12-18-30-21)32-31-23-26(37)35(19-13-7-5-8-14-19)36(27(23)38)20-15-9-6-10-16-20;1-28(2,3)24-21(18-29)25(34(33-24)22-16-10-11-17-30-22)32-31-23-26(37)35(19-12-6-4-7-13-19)36(27(23)38)20-14-8-5-9-15-20;/h5-18,37H,1-3H3;4-17,37H,1-3H3;/b2*32-31+;
InChIKeyRBKRKTRNBBFIOK-FWZALCIQSA-N
XLogP11.67
TPSA233.33 Ų
H-Bond Donors2
H-Bond Acceptors19
Rotatable Bonds10
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001064.95
LogP ≤ 511.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1019

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 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 with MolForge

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Related Compounds

3-tert-butyl-5-[(7-tert-butyl-3-propan-2-yl-1,2,8-triaza-4-azanidabicyclo[3.3.0]octa-2,5,7-trien-6-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carbonitrile;(3-tert-butyl-4-isocyano-1-pyridin-2-ylpyrazol-5-yl)-(7-tert-butyl-3-propan-2-yl-1,2,8-triaza-4-azanidabicyclo[3.3.0]octa-2,5,7-trien-6-yl)diazene;iron(2+)
CID 59702963
5-[3-tert-butyl-5-[(3-hydroxy-1,2-dimethyl-5-oxopyrazol-4-yl)diazenyl]-4-isocyanopyrazol-1-yl]benzene-1,3-dicarboxylic acid
CID 135983807
6-hydroxy-5-isocyano-3-[(4-methoxyphenyl)diazenyl]-4-methyl-1-pyridin-2-ylpyridin-2-one
CID 135723187
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
4-[(3-tert-butyl-4-isocyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-3-hydroxy-N-phenylnaphthalene-2-carboxamide;7-(carbamoylamino)-3-hydroxy-4-[(4-isocyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]naphthalene-2-carboxamide;4-[(4-formyl-1-phenylpyrazol-5-yl)diazenyl]-3-hydroxy-N-phenylnaphthalene-2-carboxamide;methyl 5-[[2-hydroxy-3-(phenylcarbamoyl)naphthalen-1-yl]diazenyl]-1-pyrimidin-2-ylpyrazole-4-carboxylate
CID 160643596
copper;methyl 2-(5-amino-3-tert-butyl-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;5-(methylideneamino)-1-pyridin-2-ylpyrazole-4-carbonitrile
CID 135985772
4-[[1-(1H-benzimidazol-2-yl)-4-isocyanopyrazol-5-yl]diazenyl]-3-hydroxy-N-phenylnaphthalene-2-carboxamide;4-[(3-tert-butyl-4-isocyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-3-hydroxy-N-phenylnaphthalene-2-carboxamide;7-(carbamoylamino)-3-hydroxy-4-[(4-isocyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]naphthalene-2-carboxamide;4-[(4-formyl-1-phenylpyrazol-5-yl)diazenyl]-3-hydroxy-N-phenylnaphthalene-2-carboxamide
CID 158761500
4-[(3-tert-butyl-4-isocyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-2-N,7-N-bis(2,4-dimethylphenyl)-3-hydroxynaphthalene-2,7-dicarboxamide
CID 137032073
sodium 4-[(3-hydroxy-5-oxo-1,2-diphenylpyrazol-4-yl)diazenyl]benzenesulfonate
CID 135568354
nonasodium;2-[5-[(5-amino-3-tert-butyl-1-pyridin-2-ylpyrazol-4-yl)diazenyl]-4-cyano-3-methylpyrazol-1-yl]benzene-1,4-disulfonate;4-[5-amino-4-[[4-cyano-1-(2,5-disulfonatophenyl)-3-methylpyrazol-5-yl]diazenyl]-3-phenylpyrazol-1-yl]benzoate;bis(2-[5-[(5-amino-3-methyl-1-phenylpyrazol-4-yl)diazenyl]-4-methoxycarbonylpyrazol-1-yl]benzene-1,4-disulfonate)
CID 158916107
4-methyl-6-oxo-1-phenylpyrimidine-5-carbonitrile
CID 13306025
3-tert-butyl-1-pyridin-2-ylpyrazole-5-carbonitrile
CID 58093568

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)c1nn(-c2ccccn2)c(/N=N/c2c(O)n(-c3ccccc3)n(-c3ccccc3)c2=O)c1C#N.[C-]#[N+]c1c(C(C)(C)C)nn(-c2ccccn2)c1/N=N/c1c(O)n(-c2ccccc2)n(-c2ccccc2)c1=O.[Fe].
What is the InChIKey of 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?
The InChIKey is RBKRKTRNBBFIOK-FWZALCIQSA-N. The full InChI is InChI=1S/2C28H24N8O2.Fe/c1-28(2,3)24-22(29-4)25(34(33-24)21-17-11-12-18-30-21)32-31-23-26(37)35(19-13-7-5-8-14-19)36(27(23)38)20-15-9-6-10-16-20;1-28(2,3)24-21(18-29)25(34(33-24)22-16-10-11-17-30-22)32-31-23-26(37)35(19-12-6-4-7-13-19)36(27(23)38)20-14-8-5-9-15-20;/h5-18,37H,1-3H3;4-17,37H,1-3H3;/b2*32-31+;.
What are the key properties of 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?
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 has a molecular weight of 1064.95 g/mol, XLogP of 11.67, 10 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 135983893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).