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

C18H15BrClF3N6O3S — CID 19532472

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

2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[4-[(6-chloropyridazin-3-yl)sulfamoyl]phenyl]propanamide (PubChem CID 19532472) has the molecular formula C18H15BrClF3N6O3S and a molecular weight of 567.78 g/mol. Its IUPAC name is 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[4-[(6-chloropyridazin-3-yl)sulfamoyl]phenyl]propanamide.

Molecular Properties

• Compound Name: 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[4-[(6-chloropyridazin-3-yl)sulfamoyl]phenyl]propanamide
• PubChem CID: 19532472
• Molecular Formula: C18H15BrClF3N6O3S
• Molecular Weight: 567.78 g/mol
• Exact Mass: 565.98
• IUPAC Name: 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[4-[(6-chloropyridazin-3-yl)sulfamoyl]phenyl]propanamide
• SMILES: Cc1c(Br)c(C(F)(F)F)nn1C(C)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)nn2)cc1
• InChI: InChI=1S/C18H15BrClF3N6O3S/c1-9-15(19)16(18(21,22)23)27-29(9)10(2)17(30)24-11-3-5-12(6-4-11)33(31,32)28-14-8-7-13(20)25-26-14/h3-8,10H,1-2H3,(H,24,30)(H,26,28)
• InChIKey: FGTMDSVMAVBWGP-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 118.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.78
LogP ≤ 5	4.42
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-[(6-chloropyridazin-3-yl)sulfamoyl]phenyl]propanamide?

The IUPAC name of 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[4-[(6-chloropyridazin-3-yl)sulfamoyl]phenyl]propanamide (CID 19532472) is 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[4-[(6-chloropyridazin-3-yl)sulfamoyl]phenyl]propanamide.

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

The canonical SMILES for 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[4-[(6-chloropyridazin-3-yl)sulfamoyl]phenyl]propanamide is Cc1c(Br)c(C(F)(F)F)nn1C(C)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)nn2)cc1.

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

The InChIKey is FGTMDSVMAVBWGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrClF3N6O3S/c1-9-15(19)16(18(21,22)23)27-29(9)10(2)17(30)24-11-3-5-12(6-4-11)33(31,32)28-14-8-7-13(20)25-26-14/h3-8,10H,1-2H3,(H,24,30)(H,26,28).

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

2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[4-[(6-chloropyridazin-3-yl)sulfamoyl]phenyl]propanamide has a molecular weight of 567.78 g/mol, XLogP of 4.42, 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-[(6-chloropyridazin-3-yl)sulfamoyl]phenyl]propanamide is sourced from PubChem (CID 19532472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).