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

C48H32FeN16O4 — CID 135983889

IUPAC5-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
SMILESN#Cc1cnn(-c2ccccn2)c1/N=N/c1c(O)n(-c2ccccc2)n(-c2ccccc2)c1=O.[C-]#[N+]c1cnn(-c2ccccn2)c1/N=N/c1c(O)n(-c2ccccc2)n(-c2ccccc2)c1=O.[Fe]
InChIInChI=1S/2C24H16N8O2.Fe/c1-25-19-16-27-30(20-14-8-9-15-26-20)22(19)29-28-21-23(33)31(17-10-4-2-5-11-17)32(24(21)34)18-12-6-3-7-13-18;25-15-17-16-27-30(20-13-7-8-14-26-20)22(17)29-28-21-23(33)31(18-9-3-1-4-10-18)32(24(21)34)19-11-5-2-6-12-19;/h2-16,33H;1-14,16,33H;/b2*29-28+;
InChIKeyQTOLPWGJFHIGCH-PJGVNEGMSA-N
MW952.74 g/mol
LogP9.08
Rot. Bonds10

About 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

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 (PubChem CID 135983889) has the molecular formula C48H32FeN16O4 and a molecular weight of 952.74 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID135983889
Molecular FormulaC48H32FeN16O4
Molecular Weight952.74 g/mol
Exact Mass952.21
IUPAC Name5-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
SMILESN#Cc1cnn(-c2ccccn2)c1/N=N/c1c(O)n(-c2ccccc2)n(-c2ccccc2)c1=O.[C-]#[N+]c1cnn(-c2ccccn2)c1/N=N/c1c(O)n(-c2ccccc2)n(-c2ccccc2)c1=O.[Fe]
InChIInChI=1S/2C24H16N8O2.Fe/c1-25-19-16-27-30(20-14-8-9-15-26-20)22(19)29-28-21-23(33)31(17-10-4-2-5-11-17)32(24(21)34)18-12-6-3-7-13-18;25-15-17-16-27-30(20-13-7-8-14-26-20)22(17)29-28-21-23(33)31(18-9-3-1-4-10-18)32(24(21)34)19-11-5-2-6-12-19;/h2-16,33H;1-14,16,33H;/b2*29-28+;
InChIKeyQTOLPWGJFHIGCH-PJGVNEGMSA-N
XLogP9.08
TPSA233.33 Ų
H-Bond Donors2
H-Bond Acceptors19
Rotatable Bonds10
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500952.74
LogP ≤ 59.08
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'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is N#Cc1cnn(-c2ccccn2)c1/N=N/c1c(O)n(-c2ccccc2)n(-c2ccccc2)c1=O.[C-]#[N+]c1cnn(-c2ccccn2)c1/N=N/c1c(O)n(-c2ccccc2)n(-c2ccccc2)c1=O.[Fe].
What is the InChIKey of 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?
The InChIKey is QTOLPWGJFHIGCH-PJGVNEGMSA-N. The full InChI is InChI=1S/2C24H16N8O2.Fe/c1-25-19-16-27-30(20-14-8-9-15-26-20)22(19)29-28-21-23(33)31(17-10-4-2-5-11-17)32(24(21)34)18-12-6-3-7-13-18;25-15-17-16-27-30(20-13-7-8-14-26-20)22(17)29-28-21-23(33)31(18-9-3-1-4-10-18)32(24(21)34)19-11-5-2-6-12-19;/h2-16,33H;1-14,16,33H;/b2*29-28+;.
What are the key properties of 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?
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 has a molecular weight of 952.74 g/mol, XLogP of 9.08, 10 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 135983889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).