1-[3-[1-(4-methylsulfonylphenyl)-5-phenylpyrazol-3-yl]propyl]-3-[3-(trifluoromethyl)phenyl]urea

C27H25F3N4O3S — CID 52951734

About 1-[3-[1-(4-methylsulfonylphenyl)-5-phenylpyrazol-3-yl]propyl]-3-[3-(trifluoromethyl)phenyl]urea

1-[3-[1-(4-methylsulfonylphenyl)-5-phenylpyrazol-3-yl]propyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 52951734) has the molecular formula C27H25F3N4O3S and a molecular weight of 542.58 g/mol. Its IUPAC name is 1-[3-[1-(4-methylsulfonylphenyl)-5-phenylpyrazol-3-yl]propyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[3-[1-(4-methylsulfonylphenyl)-5-phenylpyrazol-3-yl]propyl]-3-[3-(trifluoromethyl)phenyl]urea
• PubChem CID: 52951734
• Molecular Formula: C27H25F3N4O3S
• Molecular Weight: 542.58 g/mol
• Exact Mass: 542.16
• IUPAC Name: 1-[3-[1-(4-methylsulfonylphenyl)-5-phenylpyrazol-3-yl]propyl]-3-[3-(trifluoromethyl)phenyl]urea
• SMILES: CS(=O)(=O)c1ccc(-n2nc(CCCNC(=O)Nc3cccc(C(F)(F)F)c3)cc2-c2ccccc2)cc1
• InChI: InChI=1S/C27H25F3N4O3S/c1-38(36,37)24-14-12-23(13-15-24)34-25(19-7-3-2-4-8-19)18-22(33-34)11-6-16-31-26(35)32-21-10-5-9-20(17-21)27(28,29)30/h2-5,7-10,12-15,17-18H,6,11,16H2,1H3,(H2,31,32,35)
• InChIKey: MVYYWMHXUMHPJR-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 93.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.58
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	2
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-[1-(4-methylsulfonylphenyl)-5-phenylpyrazol-3-yl]propyl]-3-[3-(trifluoromethyl)phenyl]urea?

The IUPAC name of 1-[3-[1-(4-methylsulfonylphenyl)-5-phenylpyrazol-3-yl]propyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 52951734) is 1-[3-[1-(4-methylsulfonylphenyl)-5-phenylpyrazol-3-yl]propyl]-3-[3-(trifluoromethyl)phenyl]urea.

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

The canonical SMILES for 1-[3-[1-(4-methylsulfonylphenyl)-5-phenylpyrazol-3-yl]propyl]-3-[3-(trifluoromethyl)phenyl]urea is CS(=O)(=O)c1ccc(-n2nc(CCCNC(=O)Nc3cccc(C(F)(F)F)c3)cc2-c2ccccc2)cc1.

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

The InChIKey is MVYYWMHXUMHPJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N4O3S/c1-38(36,37)24-14-12-23(13-15-24)34-25(19-7-3-2-4-8-19)18-22(33-34)11-6-16-31-26(35)32-21-10-5-9-20(17-21)27(28,29)30/h2-5,7-10,12-15,17-18H,6,11,16H2,1H3,(H2,31,32,35).

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

1-[3-[1-(4-methylsulfonylphenyl)-5-phenylpyrazol-3-yl]propyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 542.58 g/mol, XLogP of 5.72, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[1-(4-methylsulfonylphenyl)-5-phenylpyrazol-3-yl]propyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 52951734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).