2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]acetamide

C18H18BrN7O7S — CID 19529606

About 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]acetamide

2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]acetamide (PubChem CID 19529606) has the molecular formula C18H18BrN7O7S and a molecular weight of 556.36 g/mol. Its IUPAC name is 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]acetamide.

Molecular Properties

• Compound Name: 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]acetamide
• PubChem CID: 19529606
• Molecular Formula: C18H18BrN7O7S
• Molecular Weight: 556.36 g/mol
• Exact Mass: 555.02
• IUPAC Name: 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]acetamide
• SMILES: COc1cc(NS(=O)(=O)c2ccc(NC(=O)Cn3nc([N+](=O)[O-])c(Br)c3C)cc2)nc(OC)n1
• InChI: InChI=1S/C18H18BrN7O7S/c1-10-16(19)17(26(28)29)23-25(10)9-14(27)20-11-4-6-12(7-5-11)34(30,31)24-13-8-15(32-2)22-18(21-13)33-3/h4-8H,9H2,1-3H3,(H,20,27)(H,21,22,24)
• InChIKey: ZQDCZXODUSAZLF-UHFFFAOYSA-N
• XLogP: 2.11
• TPSA: 180.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.36
LogP ≤ 5	2.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]acetamide?

The IUPAC name of 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]acetamide (CID 19529606) is 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]acetamide.

What is the SMILES notation for 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]acetamide?

The canonical SMILES for 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]acetamide is COc1cc(NS(=O)(=O)c2ccc(NC(=O)Cn3nc([N+](=O)[O-])c(Br)c3C)cc2)nc(OC)n1.

What is the InChIKey of 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]acetamide?

The InChIKey is ZQDCZXODUSAZLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN7O7S/c1-10-16(19)17(26(28)29)23-25(10)9-14(27)20-11-4-6-12(7-5-11)34(30,31)24-13-8-15(32-2)22-18(21-13)33-3/h4-8H,9H2,1-3H3,(H,20,27)(H,21,22,24).

What are the key properties of 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]acetamide?

2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]acetamide has a molecular weight of 556.36 g/mol, XLogP of 2.11, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]acetamide is sourced from PubChem (CID 19529606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).