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

C23H22N8O2 — CID 135983835

IUPAC3-tert-butyl-5-[(5-hydroxy-1-methyl-3-oxo-2-phenylpyrazol-4-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carbonitrile
SMILESCn1c(O)c(/N=N/c2c(C#N)c(C(C)(C)C)nn2-c2ccccn2)c(=O)n1-c1ccccc1
InChIInChI=1S/C23H22N8O2/c1-23(2,3)19-16(14-24)20(30(28-19)17-12-8-9-13-25-17)27-26-18-21(32)29(4)31(22(18)33)15-10-6-5-7-11-15/h5-13,32H,1-4H3/b27-26+
InChIKeyXDZXWVYDBQFXLG-CYYJNZCTSA-N
MW442.48 g/mol
LogP4.05
Rot. Bonds4

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

3-tert-butyl-5-[(5-hydroxy-1-methyl-3-oxo-2-phenylpyrazol-4-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carbonitrile (PubChem CID 135983835) has the molecular formula C23H22N8O2 and a molecular weight of 442.48 g/mol. Its IUPAC name is 3-tert-butyl-5-[(5-hydroxy-1-methyl-3-oxo-2-phenylpyrazol-4-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name3-tert-butyl-5-[(5-hydroxy-1-methyl-3-oxo-2-phenylpyrazol-4-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carbonitrile
PubChem CID135983835
Molecular FormulaC23H22N8O2
Molecular Weight442.48 g/mol
Exact Mass442.19
IUPAC Name3-tert-butyl-5-[(5-hydroxy-1-methyl-3-oxo-2-phenylpyrazol-4-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carbonitrile
SMILESCn1c(O)c(/N=N/c2c(C#N)c(C(C)(C)C)nn2-c2ccccn2)c(=O)n1-c1ccccc1
InChIInChI=1S/C23H22N8O2/c1-23(2,3)19-16(14-24)20(30(28-19)17-12-8-9-13-25-17)27-26-18-21(32)29(4)31(22(18)33)15-10-6-5-7-11-15/h5-13,32H,1-4H3/b27-26+
InChIKeyXDZXWVYDBQFXLG-CYYJNZCTSA-N
XLogP4.05
TPSA126.38 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.48
LogP ≤ 54.05
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-[(5-hydroxy-1-methyl-3-oxo-2-phenylpyrazol-4-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carbonitrile?
The IUPAC name of 3-tert-butyl-5-[(5-hydroxy-1-methyl-3-oxo-2-phenylpyrazol-4-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carbonitrile (CID 135983835) is 3-tert-butyl-5-[(5-hydroxy-1-methyl-3-oxo-2-phenylpyrazol-4-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carbonitrile.
What is the SMILES notation for 3-tert-butyl-5-[(5-hydroxy-1-methyl-3-oxo-2-phenylpyrazol-4-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carbonitrile?
The canonical SMILES for 3-tert-butyl-5-[(5-hydroxy-1-methyl-3-oxo-2-phenylpyrazol-4-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carbonitrile is Cn1c(O)c(/N=N/c2c(C#N)c(C(C)(C)C)nn2-c2ccccn2)c(=O)n1-c1ccccc1.
What is the InChIKey of 3-tert-butyl-5-[(5-hydroxy-1-methyl-3-oxo-2-phenylpyrazol-4-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carbonitrile?
The InChIKey is XDZXWVYDBQFXLG-CYYJNZCTSA-N. The full InChI is InChI=1S/C23H22N8O2/c1-23(2,3)19-16(14-24)20(30(28-19)17-12-8-9-13-25-17)27-26-18-21(32)29(4)31(22(18)33)15-10-6-5-7-11-15/h5-13,32H,1-4H3/b27-26+.
What are the key properties of 3-tert-butyl-5-[(5-hydroxy-1-methyl-3-oxo-2-phenylpyrazol-4-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carbonitrile?
3-tert-butyl-5-[(5-hydroxy-1-methyl-3-oxo-2-phenylpyrazol-4-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carbonitrile has a molecular weight of 442.48 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-[(5-hydroxy-1-methyl-3-oxo-2-phenylpyrazol-4-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carbonitrile is sourced from PubChem (CID 135983835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).