ethyl (4S)-4-[[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]diazenyl]-5-oxo-1-phenyl-4H-pyrazole-3-carboxylate

C23H21N7O5S — CID 98097952

About ethyl (4S)-4-[[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]diazenyl]-5-oxo-1-phenyl-4H-pyrazole-3-carboxylate

ethyl (4S)-4-[[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]diazenyl]-5-oxo-1-phenyl-4H-pyrazole-3-carboxylate (PubChem CID 98097952) has the molecular formula C23H21N7O5S and a molecular weight of 507.53 g/mol. Its IUPAC name is ethyl (4S)-4-[[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]diazenyl]-5-oxo-1-phenyl-4H-pyrazole-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (4S)-4-[[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]diazenyl]-5-oxo-1-phenyl-4H-pyrazole-3-carboxylate
• PubChem CID: 98097952
• Molecular Formula: C23H21N7O5S
• Molecular Weight: 507.53 g/mol
• Exact Mass: 507.13
• IUPAC Name: ethyl (4S)-4-[[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]diazenyl]-5-oxo-1-phenyl-4H-pyrazole-3-carboxylate
• SMILES: CCOC(=O)C1=NN(c2ccccc2)C(=O)[C@H]1/N=N/c1ccc(S(=O)(=O)Nc2nccc(C)n2)cc1
• InChI: InChI=1S/C23H21N7O5S/c1-3-35-22(32)20-19(21(31)30(28-20)17-7-5-4-6-8-17)27-26-16-9-11-18(12-10-16)36(33,34)29-23-24-14-13-15(2)25-23/h4-14,19H,3H2,1-2H3,(H,24,25,29)/b27-26+/t19-/m0/s1
• InChIKey: VJYGAMUOGKTXIL-SVPNMLMASA-N
• XLogP: 3.00
• TPSA: 155.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.53
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'het_5_A(7)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-4-[[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]diazenyl]-5-oxo-1-phenyl-4H-pyrazole-3-carboxylate?

The IUPAC name of ethyl (4S)-4-[[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]diazenyl]-5-oxo-1-phenyl-4H-pyrazole-3-carboxylate (CID 98097952) is ethyl (4S)-4-[[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]diazenyl]-5-oxo-1-phenyl-4H-pyrazole-3-carboxylate.

What is the SMILES notation for ethyl (4S)-4-[[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]diazenyl]-5-oxo-1-phenyl-4H-pyrazole-3-carboxylate?

The canonical SMILES for ethyl (4S)-4-[[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]diazenyl]-5-oxo-1-phenyl-4H-pyrazole-3-carboxylate is CCOC(=O)C1=NN(c2ccccc2)C(=O)[C@H]1/N=N/c1ccc(S(=O)(=O)Nc2nccc(C)n2)cc1.

What is the InChIKey of ethyl (4S)-4-[[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]diazenyl]-5-oxo-1-phenyl-4H-pyrazole-3-carboxylate?

The InChIKey is VJYGAMUOGKTXIL-SVPNMLMASA-N. The full InChI is InChI=1S/C23H21N7O5S/c1-3-35-22(32)20-19(21(31)30(28-20)17-7-5-4-6-8-17)27-26-16-9-11-18(12-10-16)36(33,34)29-23-24-14-13-15(2)25-23/h4-14,19H,3H2,1-2H3,(H,24,25,29)/b27-26+/t19-/m0/s1.

What are the key properties of ethyl (4S)-4-[[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]diazenyl]-5-oxo-1-phenyl-4H-pyrazole-3-carboxylate?

ethyl (4S)-4-[[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]diazenyl]-5-oxo-1-phenyl-4H-pyrazole-3-carboxylate has a molecular weight of 507.53 g/mol, XLogP of 3.00, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (4S)-4-[[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]diazenyl]-5-oxo-1-phenyl-4H-pyrazole-3-carboxylate is sourced from PubChem (CID 98097952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).