methyl 2-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butylsulfamoyl]benzoate

C24H23BrClN5O4S — CID 21067337

About methyl 2-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butylsulfamoyl]benzoate

methyl 2-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butylsulfamoyl]benzoate (PubChem CID 21067337) has the molecular formula C24H23BrClN5O4S and a molecular weight of 592.90 g/mol. Its IUPAC name is methyl 2-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butylsulfamoyl]benzoate.

Molecular Properties

• Compound Name: methyl 2-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butylsulfamoyl]benzoate
• PubChem CID: 21067337
• Molecular Formula: C24H23BrClN5O4S
• Molecular Weight: 592.90 g/mol
• Exact Mass: 591.03
• IUPAC Name: methyl 2-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butylsulfamoyl]benzoate
• SMILES: COC(=O)c1ccccc1S(=O)(=O)NCCCCNc1cc(-c2ccccc2Cl)nc2c(Br)cnn12
• InChI: InChI=1S/C24H23BrClN5O4S/c1-35-24(32)17-9-3-5-11-21(17)36(33,34)29-13-7-6-12-27-22-14-20(16-8-2-4-10-19(16)26)30-23-18(25)15-28-31(22)23/h2-5,8-11,14-15,27,29H,6-7,12-13H2,1H3
• InChIKey: GGSRZEXZCSCBNG-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 114.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.90
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butylsulfamoyl]benzoate?

The IUPAC name of methyl 2-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butylsulfamoyl]benzoate (CID 21067337) is methyl 2-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butylsulfamoyl]benzoate.

What is the SMILES notation for methyl 2-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butylsulfamoyl]benzoate?

The canonical SMILES for methyl 2-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butylsulfamoyl]benzoate is COC(=O)c1ccccc1S(=O)(=O)NCCCCNc1cc(-c2ccccc2Cl)nc2c(Br)cnn12.

What is the InChIKey of methyl 2-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butylsulfamoyl]benzoate?

The InChIKey is GGSRZEXZCSCBNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23BrClN5O4S/c1-35-24(32)17-9-3-5-11-21(17)36(33,34)29-13-7-6-12-27-22-14-20(16-8-2-4-10-19(16)26)30-23-18(25)15-28-31(22)23/h2-5,8-11,14-15,27,29H,6-7,12-13H2,1H3.

What are the key properties of methyl 2-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butylsulfamoyl]benzoate?

methyl 2-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butylsulfamoyl]benzoate has a molecular weight of 592.90 g/mol, XLogP of 4.77, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butylsulfamoyl]benzoate is sourced from PubChem (CID 21067337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).