1-[(4-bromopyrazol-1-yl)methyl]-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]pyrazole-3-carboxamide

C20H19BrN8O3S — CID 19271640

About 1-[(4-bromopyrazol-1-yl)methyl]-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]pyrazole-3-carboxamide

1-[(4-bromopyrazol-1-yl)methyl]-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]pyrazole-3-carboxamide (PubChem CID 19271640) has the molecular formula C20H19BrN8O3S and a molecular weight of 531.40 g/mol. Its IUPAC name is 1-[(4-bromopyrazol-1-yl)methyl]-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-[(4-bromopyrazol-1-yl)methyl]-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]pyrazole-3-carboxamide
• PubChem CID: 19271640
• Molecular Formula: C20H19BrN8O3S
• Molecular Weight: 531.40 g/mol
• Exact Mass: 530.05
• IUPAC Name: 1-[(4-bromopyrazol-1-yl)methyl]-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]pyrazole-3-carboxamide
• SMILES: Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3ccn(Cn4cc(Br)cn4)n3)cc2)n1
• InChI: InChI=1S/C20H19BrN8O3S/c1-13-9-14(2)24-20(23-13)27-33(31,32)17-5-3-16(4-6-17)25-19(30)18-7-8-28(26-18)12-29-11-15(21)10-22-29/h3-11H,12H2,1-2H3,(H,25,30)(H,23,24,27)
• InChIKey: MNNPKWRBQFFYLN-UHFFFAOYSA-N
• XLogP: 2.81
• TPSA: 136.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.40
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromopyrazol-1-yl)methyl]-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]pyrazole-3-carboxamide?

The IUPAC name of 1-[(4-bromopyrazol-1-yl)methyl]-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]pyrazole-3-carboxamide (CID 19271640) is 1-[(4-bromopyrazol-1-yl)methyl]-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]pyrazole-3-carboxamide.

What is the SMILES notation for 1-[(4-bromopyrazol-1-yl)methyl]-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]pyrazole-3-carboxamide?

The canonical SMILES for 1-[(4-bromopyrazol-1-yl)methyl]-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]pyrazole-3-carboxamide is Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3ccn(Cn4cc(Br)cn4)n3)cc2)n1.

What is the InChIKey of 1-[(4-bromopyrazol-1-yl)methyl]-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]pyrazole-3-carboxamide?

The InChIKey is MNNPKWRBQFFYLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN8O3S/c1-13-9-14(2)24-20(23-13)27-33(31,32)17-5-3-16(4-6-17)25-19(30)18-7-8-28(26-18)12-29-11-15(21)10-22-29/h3-11H,12H2,1-2H3,(H,25,30)(H,23,24,27).

What are the key properties of 1-[(4-bromopyrazol-1-yl)methyl]-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]pyrazole-3-carboxamide?

1-[(4-bromopyrazol-1-yl)methyl]-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]pyrazole-3-carboxamide has a molecular weight of 531.40 g/mol, XLogP of 2.81, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4-bromopyrazol-1-yl)methyl]-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]pyrazole-3-carboxamide is sourced from PubChem (CID 19271640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).