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

C23H20Cl2N6O4S — CID 19269519

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

1-[(2,3-dichlorophenoxy)methyl]-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]pyrazole-3-carboxamide (PubChem CID 19269519) has the molecular formula C23H20Cl2N6O4S and a molecular weight of 547.42 g/mol. Its IUPAC name is 1-[(2,3-dichlorophenoxy)methyl]-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-[(2,3-dichlorophenoxy)methyl]-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]pyrazole-3-carboxamide
• PubChem CID: 19269519
• Molecular Formula: C23H20Cl2N6O4S
• Molecular Weight: 547.42 g/mol
• Exact Mass: 546.06
• IUPAC Name: 1-[(2,3-dichlorophenoxy)methyl]-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]pyrazole-3-carboxamide
• SMILES: Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3ccn(COc4cccc(Cl)c4Cl)n3)cc2)n1
• InChI: InChI=1S/C23H20Cl2N6O4S/c1-14-12-15(2)27-23(26-14)30-36(33,34)17-8-6-16(7-9-17)28-22(32)19-10-11-31(29-19)13-35-20-5-3-4-18(24)21(20)25/h3-12H,13H2,1-2H3,(H,28,32)(H,26,27,30)
• InChIKey: XADKUOKJOUCGEZ-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 128.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.42
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-[(2,3-dichlorophenoxy)methyl]-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]pyrazole-3-carboxamide (CID 19269519) is 1-[(2,3-dichlorophenoxy)methyl]-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]pyrazole-3-carboxamide.

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

The canonical SMILES for 1-[(2,3-dichlorophenoxy)methyl]-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]pyrazole-3-carboxamide is Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3ccn(COc4cccc(Cl)c4Cl)n3)cc2)n1.

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

The InChIKey is XADKUOKJOUCGEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl2N6O4S/c1-14-12-15(2)27-23(26-14)30-36(33,34)17-8-6-16(7-9-17)28-22(32)19-10-11-31(29-19)13-35-20-5-3-4-18(24)21(20)25/h3-12H,13H2,1-2H3,(H,28,32)(H,26,27,30).

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

1-[(2,3-dichlorophenoxy)methyl]-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]pyrazole-3-carboxamide has a molecular weight of 547.42 g/mol, XLogP of 4.69, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2,3-dichlorophenoxy)methyl]-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]pyrazole-3-carboxamide is sourced from PubChem (CID 19269519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).