1-[(5-fluoro-2-nitrophenoxy)methyl]-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]pyrazole-3-carboxamide

C20H15FN6O6S2 — CID 19280463

About 1-[(5-fluoro-2-nitrophenoxy)methyl]-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]pyrazole-3-carboxamide

1-[(5-fluoro-2-nitrophenoxy)methyl]-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]pyrazole-3-carboxamide (PubChem CID 19280463) has the molecular formula C20H15FN6O6S2 and a molecular weight of 518.51 g/mol. Its IUPAC name is 1-[(5-fluoro-2-nitrophenoxy)methyl]-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-[(5-fluoro-2-nitrophenoxy)methyl]-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]pyrazole-3-carboxamide
• PubChem CID: 19280463
• Molecular Formula: C20H15FN6O6S2
• Molecular Weight: 518.51 g/mol
• Exact Mass: 518.05
• IUPAC Name: 1-[(5-fluoro-2-nitrophenoxy)methyl]-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]pyrazole-3-carboxamide
• SMILES: O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1ccn(COc2cc(F)ccc2[N+](=O)[O-])n1
• InChI: InChI=1S/C20H15FN6O6S2/c21-13-1-6-17(27(29)30)18(11-13)33-12-26-9-7-16(24-26)19(28)23-14-2-4-15(5-3-14)35(31,32)25-20-22-8-10-34-20/h1-11H,12H2,(H,22,25)(H,23,28)
• InChIKey: HNXCHIPCRGFOAG-UHFFFAOYSA-N
• XLogP: 3.48
• TPSA: 158.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.51
LogP ≤ 5	3.48
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 1-[(5-fluoro-2-nitrophenoxy)methyl]-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]pyrazole-3-carboxamide?

The IUPAC name of 1-[(5-fluoro-2-nitrophenoxy)methyl]-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]pyrazole-3-carboxamide (CID 19280463) is 1-[(5-fluoro-2-nitrophenoxy)methyl]-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]pyrazole-3-carboxamide.

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

The canonical SMILES for 1-[(5-fluoro-2-nitrophenoxy)methyl]-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]pyrazole-3-carboxamide is O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1ccn(COc2cc(F)ccc2[N+](=O)[O-])n1.

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

The InChIKey is HNXCHIPCRGFOAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15FN6O6S2/c21-13-1-6-17(27(29)30)18(11-13)33-12-26-9-7-16(24-26)19(28)23-14-2-4-15(5-3-14)35(31,32)25-20-22-8-10-34-20/h1-11H,12H2,(H,22,25)(H,23,28).

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

1-[(5-fluoro-2-nitrophenoxy)methyl]-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]pyrazole-3-carboxamide has a molecular weight of 518.51 g/mol, XLogP of 3.48, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(5-fluoro-2-nitrophenoxy)methyl]-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]pyrazole-3-carboxamide is sourced from PubChem (CID 19280463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).