2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide

C20H20BrF3N6O3S — CID 19532404

About 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide

2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide (PubChem CID 19532404) has the molecular formula C20H20BrF3N6O3S and a molecular weight of 561.38 g/mol. Its IUPAC name is 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide.

Molecular Properties

• Compound Name: 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide
• PubChem CID: 19532404
• Molecular Formula: C20H20BrF3N6O3S
• Molecular Weight: 561.38 g/mol
• Exact Mass: 560.05
• IUPAC Name: 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide
• SMILES: Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)C(C)n3nc(C(F)(F)F)c(Br)c3C)cc2)n1
• InChI: InChI=1S/C20H20BrF3N6O3S/c1-10-9-11(2)26-19(25-10)29-34(32,33)15-7-5-14(6-8-15)27-18(31)13(4)30-12(3)16(21)17(28-30)20(22,23)24/h5-9,13H,1-4H3,(H,27,31)(H,25,26,29)
• InChIKey: ZLQOQAHNVRJGBN-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 118.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.38
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide?

The IUPAC name of 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide (CID 19532404) is 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide.

What is the SMILES notation for 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide?

The canonical SMILES for 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide is Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)C(C)n3nc(C(F)(F)F)c(Br)c3C)cc2)n1.

What is the InChIKey of 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide?

The InChIKey is ZLQOQAHNVRJGBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrF3N6O3S/c1-10-9-11(2)26-19(25-10)29-34(32,33)15-7-5-14(6-8-15)27-18(31)13(4)30-12(3)16(21)17(28-30)20(22,23)24/h5-9,13H,1-4H3,(H,27,31)(H,25,26,29).

What are the key properties of 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide?

2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide has a molecular weight of 561.38 g/mol, XLogP of 4.38, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide is sourced from PubChem (CID 19532404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).