N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-1-[(5-fluoro-2-nitrophenoxy)methyl]pyrazole-3-carboxamide

C23H20FN7O6S — CID 19280441

About N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-1-[(5-fluoro-2-nitrophenoxy)methyl]pyrazole-3-carboxamide

N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-1-[(5-fluoro-2-nitrophenoxy)methyl]pyrazole-3-carboxamide (PubChem CID 19280441) has the molecular formula C23H20FN7O6S and a molecular weight of 541.52 g/mol. Its IUPAC name is N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-1-[(5-fluoro-2-nitrophenoxy)methyl]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-1-[(5-fluoro-2-nitrophenoxy)methyl]pyrazole-3-carboxamide
• PubChem CID: 19280441
• Molecular Formula: C23H20FN7O6S
• Molecular Weight: 541.52 g/mol
• Exact Mass: 541.12
• IUPAC Name: N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-1-[(5-fluoro-2-nitrophenoxy)methyl]pyrazole-3-carboxamide
• SMILES: Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3ccn(COc4cc(F)ccc4[N+](=O)[O-])n3)cc2)n1
• InChI: InChI=1S/C23H20FN7O6S/c1-14-11-15(2)26-23(25-14)29-38(35,36)18-6-4-17(5-7-18)27-22(32)19-9-10-30(28-19)13-37-21-12-16(24)3-8-20(21)31(33)34/h3-12H,13H2,1-2H3,(H,27,32)(H,25,26,29)
• InChIKey: MFWZLYHNGRKZOA-UHFFFAOYSA-N
• XLogP: 3.43
• TPSA: 171.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.52
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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 N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-1-[(5-fluoro-2-nitrophenoxy)methyl]pyrazole-3-carboxamide?

The IUPAC name of N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-1-[(5-fluoro-2-nitrophenoxy)methyl]pyrazole-3-carboxamide (CID 19280441) is N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-1-[(5-fluoro-2-nitrophenoxy)methyl]pyrazole-3-carboxamide.

What is the SMILES notation for N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-1-[(5-fluoro-2-nitrophenoxy)methyl]pyrazole-3-carboxamide?

The canonical SMILES for N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-1-[(5-fluoro-2-nitrophenoxy)methyl]pyrazole-3-carboxamide is Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3ccn(COc4cc(F)ccc4[N+](=O)[O-])n3)cc2)n1.

What is the InChIKey of N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-1-[(5-fluoro-2-nitrophenoxy)methyl]pyrazole-3-carboxamide?

The InChIKey is MFWZLYHNGRKZOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN7O6S/c1-14-11-15(2)26-23(25-14)29-38(35,36)18-6-4-17(5-7-18)27-22(32)19-9-10-30(28-19)13-37-21-12-16(24)3-8-20(21)31(33)34/h3-12H,13H2,1-2H3,(H,27,32)(H,25,26,29).

What are the key properties of N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-1-[(5-fluoro-2-nitrophenoxy)methyl]pyrazole-3-carboxamide?

N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-1-[(5-fluoro-2-nitrophenoxy)methyl]pyrazole-3-carboxamide has a molecular weight of 541.52 g/mol, XLogP of 3.43, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-1-[(5-fluoro-2-nitrophenoxy)methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 19280441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).