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

C28H28F3N5O3S — CID 67992576

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

1-[3-[5-(4-ethylphenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]propyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 67992576) has the molecular formula C28H28F3N5O3S and a molecular weight of 571.63 g/mol. Its IUPAC name is 1-[3-[5-(4-ethylphenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]propyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[3-[5-(4-ethylphenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]propyl]-3-[3-(trifluoromethyl)phenyl]urea
• PubChem CID: 67992576
• Molecular Formula: C28H28F3N5O3S
• Molecular Weight: 571.63 g/mol
• Exact Mass: 571.19
• IUPAC Name: 1-[3-[5-(4-ethylphenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]propyl]-3-[3-(trifluoromethyl)phenyl]urea
• SMILES: CCc1ccc(-c2cc(CCCNC(=O)Nc3cccc(C(F)(F)F)c3)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
• InChI: InChI=1S/C28H28F3N5O3S/c1-2-19-8-10-20(11-9-19)26-18-23(35-36(26)24-12-14-25(15-13-24)40(32,38)39)7-4-16-33-27(37)34-22-6-3-5-21(17-22)28(29,30)31/h3,5-6,8-15,17-18H,2,4,7,16H2,1H3,(H2,32,38,39)(H2,33,34,37)
• InChIKey: ZZVOFILKSMNJGU-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 119.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.63
LogP ≤ 5	5.52
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-ethylphenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]propyl]-3-[3-(trifluoromethyl)phenyl]urea?

The IUPAC name of 1-[3-[5-(4-ethylphenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]propyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 67992576) is 1-[3-[5-(4-ethylphenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]propyl]-3-[3-(trifluoromethyl)phenyl]urea.

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

The canonical SMILES for 1-[3-[5-(4-ethylphenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]propyl]-3-[3-(trifluoromethyl)phenyl]urea is CCc1ccc(-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-ethylphenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]propyl]-3-[3-(trifluoromethyl)phenyl]urea?

The InChIKey is ZZVOFILKSMNJGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N5O3S/c1-2-19-8-10-20(11-9-19)26-18-23(35-36(26)24-12-14-25(15-13-24)40(32,38)39)7-4-16-33-27(37)34-22-6-3-5-21(17-22)28(29,30)31/h3,5-6,8-15,17-18H,2,4,7,16H2,1H3,(H2,32,38,39)(H2,33,34,37).

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

1-[3-[5-(4-ethylphenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]propyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 571.63 g/mol, XLogP of 5.52, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[5-(4-ethylphenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]propyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 67992576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).