2-[5-[2-(4-cyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazol-1-yl]-N-[3-(dimethylamino)propyl]acetamide

C28H28F3N7O2 — CID 121393725

About 2-[5-[2-(4-cyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazol-1-yl]-N-[3-(dimethylamino)propyl]acetamide

2-[5-[2-(4-cyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazol-1-yl]-N-[3-(dimethylamino)propyl]acetamide (PubChem CID 121393725) has the molecular formula C28H28F3N7O2 and a molecular weight of 551.57 g/mol. Its IUPAC name is 2-[5-[2-(4-cyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazol-1-yl]-N-[3-(dimethylamino)propyl]acetamide.

Molecular Properties

• Compound Name: 2-[5-[2-(4-cyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazol-1-yl]-N-[3-(dimethylamino)propyl]acetamide
• PubChem CID: 121393725
• Molecular Formula: C28H28F3N7O2
• Molecular Weight: 551.57 g/mol
• Exact Mass: 551.23
• IUPAC Name: 2-[5-[2-(4-cyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazol-1-yl]-N-[3-(dimethylamino)propyl]acetamide
• SMILES: Cc1c(-c2ccnn2-c2ccc(C#N)cc2)n(CC(=O)NCCCN(C)C)c(=O)n1-c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C28H28F3N7O2/c1-19-26(24-12-14-34-38(24)22-10-8-20(17-32)9-11-22)36(18-25(39)33-13-5-15-35(2)3)27(40)37(19)23-7-4-6-21(16-23)28(29,30)31/h4,6-12,14,16H,5,13,15,18H2,1-3H3,(H,33,39)
• InChIKey: SKEPJDDYNFWDDA-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 100.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.57
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-(4-cyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazol-1-yl]-N-[3-(dimethylamino)propyl]acetamide?

The IUPAC name of 2-[5-[2-(4-cyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazol-1-yl]-N-[3-(dimethylamino)propyl]acetamide (CID 121393725) is 2-[5-[2-(4-cyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazol-1-yl]-N-[3-(dimethylamino)propyl]acetamide.

What is the SMILES notation for 2-[5-[2-(4-cyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazol-1-yl]-N-[3-(dimethylamino)propyl]acetamide?

The canonical SMILES for 2-[5-[2-(4-cyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazol-1-yl]-N-[3-(dimethylamino)propyl]acetamide is Cc1c(-c2ccnn2-c2ccc(C#N)cc2)n(CC(=O)NCCCN(C)C)c(=O)n1-c1cccc(C(F)(F)F)c1.

What is the InChIKey of 2-[5-[2-(4-cyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazol-1-yl]-N-[3-(dimethylamino)propyl]acetamide?

The InChIKey is SKEPJDDYNFWDDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N7O2/c1-19-26(24-12-14-34-38(24)22-10-8-20(17-32)9-11-22)36(18-25(39)33-13-5-15-35(2)3)27(40)37(19)23-7-4-6-21(16-23)28(29,30)31/h4,6-12,14,16H,5,13,15,18H2,1-3H3,(H,33,39).

What are the key properties of 2-[5-[2-(4-cyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazol-1-yl]-N-[3-(dimethylamino)propyl]acetamide?

2-[5-[2-(4-cyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazol-1-yl]-N-[3-(dimethylamino)propyl]acetamide has a molecular weight of 551.57 g/mol, XLogP of 3.76, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[2-(4-cyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazol-1-yl]-N-[3-(dimethylamino)propyl]acetamide is sourced from PubChem (CID 121393725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).