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

C27H26F3N7O2 — CID 121393735

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

5-[2-(4-cyanophenyl)pyrazol-3-yl]-N-[3-(dimethylamino)propyl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carboxamide (PubChem CID 121393735) has the molecular formula C27H26F3N7O2 and a molecular weight of 537.55 g/mol. Its IUPAC name is 5-[2-(4-cyanophenyl)pyrazol-3-yl]-N-[3-(dimethylamino)propyl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carboxamide.

Molecular Properties

• Compound Name: 5-[2-(4-cyanophenyl)pyrazol-3-yl]-N-[3-(dimethylamino)propyl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carboxamide
• PubChem CID: 121393735
• Molecular Formula: C27H26F3N7O2
• Molecular Weight: 537.55 g/mol
• Exact Mass: 537.21
• IUPAC Name: 5-[2-(4-cyanophenyl)pyrazol-3-yl]-N-[3-(dimethylamino)propyl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carboxamide
• SMILES: Cc1c(-c2ccnn2-c2ccc(C#N)cc2)n(C(=O)NCCCN(C)C)c(=O)n1-c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C27H26F3N7O2/c1-18-24(23-12-14-33-37(23)21-10-8-19(17-31)9-11-21)36(25(38)32-13-5-15-34(2)3)26(39)35(18)22-7-4-6-20(16-22)27(28,29)30/h4,6-12,14,16H,5,13,15H2,1-3H3,(H,32,38)
• InChIKey: JXJUVZWYALITII-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 100.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.55
LogP ≤ 5	4.20
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 5-[2-(4-cyanophenyl)pyrazol-3-yl]-N-[3-(dimethylamino)propyl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carboxamide?

The IUPAC name of 5-[2-(4-cyanophenyl)pyrazol-3-yl]-N-[3-(dimethylamino)propyl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carboxamide (CID 121393735) is 5-[2-(4-cyanophenyl)pyrazol-3-yl]-N-[3-(dimethylamino)propyl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carboxamide.

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

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

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

The InChIKey is JXJUVZWYALITII-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N7O2/c1-18-24(23-12-14-33-37(23)21-10-8-19(17-31)9-11-21)36(25(38)32-13-5-15-34(2)3)26(39)35(18)22-7-4-6-20(16-22)27(28,29)30/h4,6-12,14,16H,5,13,15H2,1-3H3,(H,32,38).

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

5-[2-(4-cyanophenyl)pyrazol-3-yl]-N-[3-(dimethylamino)propyl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carboxamide has a molecular weight of 537.55 g/mol, XLogP of 4.20, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(4-cyanophenyl)pyrazol-3-yl]-N-[3-(dimethylamino)propyl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carboxamide is sourced from PubChem (CID 121393735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).