N-(4-bromophenyl)-2-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-phenyl-3H-pyrazol-2-yl]-N-(2-methoxyethylsulfanyl)acetamide

C28H26BrClF3N3O2S — CID 139656199

About N-(4-bromophenyl)-2-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-phenyl-3H-pyrazol-2-yl]-N-(2-methoxyethylsulfanyl)acetamide

N-(4-bromophenyl)-2-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-phenyl-3H-pyrazol-2-yl]-N-(2-methoxyethylsulfanyl)acetamide (PubChem CID 139656199) has the molecular formula C28H26BrClF3N3O2S and a molecular weight of 640.95 g/mol. Its IUPAC name is N-(4-bromophenyl)-2-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-phenyl-3H-pyrazol-2-yl]-N-(2-methoxyethylsulfanyl)acetamide.

Molecular Properties

• Compound Name: N-(4-bromophenyl)-2-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-phenyl-3H-pyrazol-2-yl]-N-(2-methoxyethylsulfanyl)acetamide
• PubChem CID: 139656199
• Molecular Formula: C28H26BrClF3N3O2S
• Molecular Weight: 640.95 g/mol
• Exact Mass: 639.06
• IUPAC Name: N-(4-bromophenyl)-2-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-phenyl-3H-pyrazol-2-yl]-N-(2-methoxyethylsulfanyl)acetamide
• SMILES: COCCSN(C(=O)CN1CC(C)(c2ccccc2)C(c2ccc(C(F)(F)F)c(Cl)c2)=N1)c1ccc(Br)cc1
• InChI: InChI=1S/C28H26BrClF3N3O2S/c1-27(20-6-4-3-5-7-20)18-35(34-26(27)19-8-13-23(24(30)16-19)28(31,32)33)17-25(37)36(39-15-14-38-2)22-11-9-21(29)10-12-22/h3-13,16H,14-15,17-18H2,1-2H3
• InChIKey: HDNLUNKKBZZKCY-UHFFFAOYSA-N
• XLogP: 7.43
• TPSA: 45.14 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.95
LogP ≤ 5	7.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-2-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-phenyl-3H-pyrazol-2-yl]-N-(2-methoxyethylsulfanyl)acetamide?

The IUPAC name of N-(4-bromophenyl)-2-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-phenyl-3H-pyrazol-2-yl]-N-(2-methoxyethylsulfanyl)acetamide (CID 139656199) is N-(4-bromophenyl)-2-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-phenyl-3H-pyrazol-2-yl]-N-(2-methoxyethylsulfanyl)acetamide.

What is the SMILES notation for N-(4-bromophenyl)-2-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-phenyl-3H-pyrazol-2-yl]-N-(2-methoxyethylsulfanyl)acetamide?

The canonical SMILES for N-(4-bromophenyl)-2-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-phenyl-3H-pyrazol-2-yl]-N-(2-methoxyethylsulfanyl)acetamide is COCCSN(C(=O)CN1CC(C)(c2ccccc2)C(c2ccc(C(F)(F)F)c(Cl)c2)=N1)c1ccc(Br)cc1.

What is the InChIKey of N-(4-bromophenyl)-2-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-phenyl-3H-pyrazol-2-yl]-N-(2-methoxyethylsulfanyl)acetamide?

The InChIKey is HDNLUNKKBZZKCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26BrClF3N3O2S/c1-27(20-6-4-3-5-7-20)18-35(34-26(27)19-8-13-23(24(30)16-19)28(31,32)33)17-25(37)36(39-15-14-38-2)22-11-9-21(29)10-12-22/h3-13,16H,14-15,17-18H2,1-2H3.

What are the key properties of N-(4-bromophenyl)-2-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-phenyl-3H-pyrazol-2-yl]-N-(2-methoxyethylsulfanyl)acetamide?

N-(4-bromophenyl)-2-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-phenyl-3H-pyrazol-2-yl]-N-(2-methoxyethylsulfanyl)acetamide has a molecular weight of 640.95 g/mol, XLogP of 7.43, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-bromophenyl)-2-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-phenyl-3H-pyrazol-2-yl]-N-(2-methoxyethylsulfanyl)acetamide is sourced from PubChem (CID 139656199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).