methyl 2-[[3-oxo-5-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-4-yl]diazenyl]benzoate

C26H19N5O3S — CID 142488292

About methyl 2-[[3-oxo-5-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-4-yl]diazenyl]benzoate

methyl 2-[[3-oxo-5-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-4-yl]diazenyl]benzoate (PubChem CID 142488292) has the molecular formula C26H19N5O3S and a molecular weight of 481.54 g/mol. Its IUPAC name is methyl 2-[[3-oxo-5-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-4-yl]diazenyl]benzoate.

Molecular Properties

• Compound Name: methyl 2-[[3-oxo-5-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-4-yl]diazenyl]benzoate
• PubChem CID: 142488292
• Molecular Formula: C26H19N5O3S
• Molecular Weight: 481.54 g/mol
• Exact Mass: 481.12
• IUPAC Name: methyl 2-[[3-oxo-5-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-4-yl]diazenyl]benzoate
• SMILES: COC(=O)c1ccccc1/N=N/c1c(-c2ccccc2)[nH]n(-c2nc(-c3ccccc3)cs2)c1=O
• InChI: InChI=1S/C26H19N5O3S/c1-34-25(33)19-14-8-9-15-20(19)28-29-23-22(18-12-6-3-7-13-18)30-31(24(23)32)26-27-21(16-35-26)17-10-4-2-5-11-17/h2-16,30H,1H3/b29-28+
• InChIKey: MKXMXMVNNMSRDC-ZQHSETAFSA-N
• XLogP: 6.16
• TPSA: 101.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.54
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-oxo-5-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-4-yl]diazenyl]benzoate?

The IUPAC name of methyl 2-[[3-oxo-5-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-4-yl]diazenyl]benzoate (CID 142488292) is methyl 2-[[3-oxo-5-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-4-yl]diazenyl]benzoate.

What is the SMILES notation for methyl 2-[[3-oxo-5-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-4-yl]diazenyl]benzoate?

The canonical SMILES for methyl 2-[[3-oxo-5-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-4-yl]diazenyl]benzoate is COC(=O)c1ccccc1/N=N/c1c(-c2ccccc2)[nH]n(-c2nc(-c3ccccc3)cs2)c1=O.

What is the InChIKey of methyl 2-[[3-oxo-5-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-4-yl]diazenyl]benzoate?

The InChIKey is MKXMXMVNNMSRDC-ZQHSETAFSA-N. The full InChI is InChI=1S/C26H19N5O3S/c1-34-25(33)19-14-8-9-15-20(19)28-29-23-22(18-12-6-3-7-13-18)30-31(24(23)32)26-27-21(16-35-26)17-10-4-2-5-11-17/h2-16,30H,1H3/b29-28+.

What are the key properties of methyl 2-[[3-oxo-5-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-4-yl]diazenyl]benzoate?

methyl 2-[[3-oxo-5-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-4-yl]diazenyl]benzoate has a molecular weight of 481.54 g/mol, XLogP of 6.16, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[3-oxo-5-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-4-yl]diazenyl]benzoate is sourced from PubChem (CID 142488292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).