1-[3-[5-phenyl-1-(4-sulfamoylphenyl)pyrazol-3-yl]propyl]-3-[4-(trifluoromethoxy)phenyl]urea

C26H24F3N5O4S — CID 52951991

About 1-[3-[5-phenyl-1-(4-sulfamoylphenyl)pyrazol-3-yl]propyl]-3-[4-(trifluoromethoxy)phenyl]urea

1-[3-[5-phenyl-1-(4-sulfamoylphenyl)pyrazol-3-yl]propyl]-3-[4-(trifluoromethoxy)phenyl]urea (PubChem CID 52951991) has the molecular formula C26H24F3N5O4S and a molecular weight of 559.57 g/mol. Its IUPAC name is 1-[3-[5-phenyl-1-(4-sulfamoylphenyl)pyrazol-3-yl]propyl]-3-[4-(trifluoromethoxy)phenyl]urea.

Molecular Properties

• Compound Name: 1-[3-[5-phenyl-1-(4-sulfamoylphenyl)pyrazol-3-yl]propyl]-3-[4-(trifluoromethoxy)phenyl]urea
• PubChem CID: 52951991
• Molecular Formula: C26H24F3N5O4S
• Molecular Weight: 559.57 g/mol
• Exact Mass: 559.15
• IUPAC Name: 1-[3-[5-phenyl-1-(4-sulfamoylphenyl)pyrazol-3-yl]propyl]-3-[4-(trifluoromethoxy)phenyl]urea
• SMILES: NS(=O)(=O)c1ccc(-n2nc(CCCNC(=O)Nc3ccc(OC(F)(F)F)cc3)cc2-c2ccccc2)cc1
• InChI: InChI=1S/C26H24F3N5O4S/c27-26(28,29)38-22-12-8-19(9-13-22)32-25(35)31-16-4-7-20-17-24(18-5-2-1-3-6-18)34(33-20)21-10-14-23(15-11-21)39(30,36)37/h1-3,5-6,8-15,17H,4,7,16H2,(H2,30,36,37)(H2,31,32,35)
• InChIKey: QSSFQCIDYRJNEF-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 128.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.57
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[5-phenyl-1-(4-sulfamoylphenyl)pyrazol-3-yl]propyl]-3-[4-(trifluoromethoxy)phenyl]urea?

The IUPAC name of 1-[3-[5-phenyl-1-(4-sulfamoylphenyl)pyrazol-3-yl]propyl]-3-[4-(trifluoromethoxy)phenyl]urea (CID 52951991) is 1-[3-[5-phenyl-1-(4-sulfamoylphenyl)pyrazol-3-yl]propyl]-3-[4-(trifluoromethoxy)phenyl]urea.

What is the SMILES notation for 1-[3-[5-phenyl-1-(4-sulfamoylphenyl)pyrazol-3-yl]propyl]-3-[4-(trifluoromethoxy)phenyl]urea?

The canonical SMILES for 1-[3-[5-phenyl-1-(4-sulfamoylphenyl)pyrazol-3-yl]propyl]-3-[4-(trifluoromethoxy)phenyl]urea is NS(=O)(=O)c1ccc(-n2nc(CCCNC(=O)Nc3ccc(OC(F)(F)F)cc3)cc2-c2ccccc2)cc1.

What is the InChIKey of 1-[3-[5-phenyl-1-(4-sulfamoylphenyl)pyrazol-3-yl]propyl]-3-[4-(trifluoromethoxy)phenyl]urea?

The InChIKey is QSSFQCIDYRJNEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N5O4S/c27-26(28,29)38-22-12-8-19(9-13-22)32-25(35)31-16-4-7-20-17-24(18-5-2-1-3-6-18)34(33-20)21-10-14-23(15-11-21)39(30,36)37/h1-3,5-6,8-15,17H,4,7,16H2,(H2,30,36,37)(H2,31,32,35).

What are the key properties of 1-[3-[5-phenyl-1-(4-sulfamoylphenyl)pyrazol-3-yl]propyl]-3-[4-(trifluoromethoxy)phenyl]urea?

1-[3-[5-phenyl-1-(4-sulfamoylphenyl)pyrazol-3-yl]propyl]-3-[4-(trifluoromethoxy)phenyl]urea has a molecular weight of 559.57 g/mol, XLogP of 4.84, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[5-phenyl-1-(4-sulfamoylphenyl)pyrazol-3-yl]propyl]-3-[4-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 52951991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).