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

C27H26F3N5O3S — CID 52951736

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

1-[3-[5-(4-methylphenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]propyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 52951736) has the molecular formula C27H26F3N5O3S and a molecular weight of 557.60 g/mol. Its IUPAC name is 1-[3-[5-(4-methylphenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]propyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[3-[5-(4-methylphenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]propyl]-3-[3-(trifluoromethyl)phenyl]urea
• PubChem CID: 52951736
• Molecular Formula: C27H26F3N5O3S
• Molecular Weight: 557.60 g/mol
• Exact Mass: 557.17
• IUPAC Name: 1-[3-[5-(4-methylphenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]propyl]-3-[3-(trifluoromethyl)phenyl]urea
• SMILES: Cc1ccc(-c2cc(CCCNC(=O)Nc3cccc(C(F)(F)F)c3)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
• InChI: InChI=1S/C27H26F3N5O3S/c1-18-7-9-19(10-8-18)25-17-22(34-35(25)23-11-13-24(14-12-23)39(31,37)38)6-3-15-32-26(36)33-21-5-2-4-20(16-21)27(28,29)30/h2,4-5,7-14,16-17H,3,6,15H2,1H3,(H2,31,37,38)(H2,32,33,36)
• InChIKey: KPZWJSMDQMZGAZ-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 119.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.60
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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-(4-methylphenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]propyl]-3-[3-(trifluoromethyl)phenyl]urea?

The IUPAC name of 1-[3-[5-(4-methylphenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]propyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 52951736) is 1-[3-[5-(4-methylphenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]propyl]-3-[3-(trifluoromethyl)phenyl]urea.

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

The canonical SMILES for 1-[3-[5-(4-methylphenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]propyl]-3-[3-(trifluoromethyl)phenyl]urea is Cc1ccc(-c2cc(CCCNC(=O)Nc3cccc(C(F)(F)F)c3)nn2-c2ccc(S(N)(=O)=O)cc2)cc1.

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

The InChIKey is KPZWJSMDQMZGAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N5O3S/c1-18-7-9-19(10-8-18)25-17-22(34-35(25)23-11-13-24(14-12-23)39(31,37)38)6-3-15-32-26(36)33-21-5-2-4-20(16-21)27(28,29)30/h2,4-5,7-14,16-17H,3,6,15H2,1H3,(H2,31,37,38)(H2,32,33,36).

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

1-[3-[5-(4-methylphenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]propyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 557.60 g/mol, XLogP of 5.27, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[5-(4-methylphenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]propyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 52951736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).