3-tert-butyl-5-[(3-hydroxy-5-oxo-1,2-diphenylpyrazol-4-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carbonitrile

C28H24N8O2 — CID 135983894

IUPAC3-tert-butyl-5-[(3-hydroxy-5-oxo-1,2-diphenylpyrazol-4-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carbonitrile
SMILESCC(C)(C)c1nn(-c2ccccn2)c(/N=N/c2c(O)n(-c3ccccc3)n(-c3ccccc3)c2=O)c1C#N
InChIInChI=1S/C28H24N8O2/c1-28(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/h4-17,37H,1-3H3/b32-31+
InChIKeyZNVDVJGDDUVWHI-QNEJGDQOSA-N
MW504.55 g/mol
LogP5.50
Rot. Bonds5

About 3-tert-butyl-5-[(3-hydroxy-5-oxo-1,2-diphenylpyrazol-4-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carbonitrile

3-tert-butyl-5-[(3-hydroxy-5-oxo-1,2-diphenylpyrazol-4-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carbonitrile (PubChem CID 135983894) has the molecular formula C28H24N8O2 and a molecular weight of 504.55 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.

Molecular Properties

Compound Name3-tert-butyl-5-[(3-hydroxy-5-oxo-1,2-diphenylpyrazol-4-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carbonitrile
PubChem CID135983894
Molecular FormulaC28H24N8O2
Molecular Weight504.55 g/mol
Exact Mass504.20
IUPAC Name3-tert-butyl-5-[(3-hydroxy-5-oxo-1,2-diphenylpyrazol-4-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carbonitrile
SMILESCC(C)(C)c1nn(-c2ccccn2)c(/N=N/c2c(O)n(-c3ccccc3)n(-c3ccccc3)c2=O)c1C#N
InChIInChI=1S/C28H24N8O2/c1-28(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/h4-17,37H,1-3H3/b32-31+
InChIKeyZNVDVJGDDUVWHI-QNEJGDQOSA-N
XLogP5.50
TPSA126.38 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.55
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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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?
The IUPAC name of 3-tert-butyl-5-[(3-hydroxy-5-oxo-1,2-diphenylpyrazol-4-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carbonitrile (CID 135983894) is 3-tert-butyl-5-[(3-hydroxy-5-oxo-1,2-diphenylpyrazol-4-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carbonitrile.
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?
The canonical SMILES for 3-tert-butyl-5-[(3-hydroxy-5-oxo-1,2-diphenylpyrazol-4-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carbonitrile is CC(C)(C)c1nn(-c2ccccn2)c(/N=N/c2c(O)n(-c3ccccc3)n(-c3ccccc3)c2=O)c1C#N.
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?
The InChIKey is ZNVDVJGDDUVWHI-QNEJGDQOSA-N. The full InChI is InChI=1S/C28H24N8O2/c1-28(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/h4-17,37H,1-3H3/b32-31+.
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?
3-tert-butyl-5-[(3-hydroxy-5-oxo-1,2-diphenylpyrazol-4-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carbonitrile has a molecular weight of 504.55 g/mol, XLogP of 5.50, 5 rotatable bonds, 1 hydrogen bond donors, and 10 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 is sourced from PubChem (CID 135983894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).