3-[[5-[2-(4-isocyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carbonyl]amino]propyl-trimethylazanium

C28H29F3N7O2+ — CID 140722617

About 3-[[5-[2-(4-isocyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carbonyl]amino]propyl-trimethylazanium

3-[[5-[2-(4-isocyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carbonyl]amino]propyl-trimethylazanium (PubChem CID 140722617) has the molecular formula C28H29F3N7O2+ and a molecular weight of 552.58 g/mol. Its IUPAC name is 3-[[5-[2-(4-isocyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carbonyl]amino]propyl-trimethylazanium.

Molecular Properties

• Compound Name: 3-[[5-[2-(4-isocyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carbonyl]amino]propyl-trimethylazanium
• PubChem CID: 140722617
• Molecular Formula: C28H29F3N7O2+
• Molecular Weight: 552.58 g/mol
• Exact Mass: 552.23
• IUPAC Name: 3-[[5-[2-(4-isocyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carbonyl]amino]propyl-trimethylazanium
• SMILES: [C-]#[N+]c1ccc(-n2nccc2-c2c(C)n(-c3cccc(C(F)(F)F)c3)c(=O)n2C(=O)NCCC[N+](C)(C)C)cc1
• InChI: InChI=1S/C28H28F3N7O2/c1-19-25(24-14-16-34-37(24)22-12-10-21(32-2)11-13-22)36(26(39)33-15-7-17-38(3,4)5)27(40)35(19)23-9-6-8-20(18-23)28(29,30)31/h6,8-14,16,18H,7,15,17H2,1,3-5H3/p+1
• InChIKey: ZAOUHQSXBFQLBO-UHFFFAOYSA-O
• XLogP: 5.02
• TPSA: 78.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.58
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[2-(4-isocyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carbonyl]amino]propyl-trimethylazanium?

The IUPAC name of 3-[[5-[2-(4-isocyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carbonyl]amino]propyl-trimethylazanium (CID 140722617) is 3-[[5-[2-(4-isocyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carbonyl]amino]propyl-trimethylazanium.

What is the SMILES notation for 3-[[5-[2-(4-isocyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carbonyl]amino]propyl-trimethylazanium?

The canonical SMILES for 3-[[5-[2-(4-isocyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carbonyl]amino]propyl-trimethylazanium is [C-]#[N+]c1ccc(-n2nccc2-c2c(C)n(-c3cccc(C(F)(F)F)c3)c(=O)n2C(=O)NCCC[N+](C)(C)C)cc1.

What is the InChIKey of 3-[[5-[2-(4-isocyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carbonyl]amino]propyl-trimethylazanium?

The InChIKey is ZAOUHQSXBFQLBO-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H28F3N7O2/c1-19-25(24-14-16-34-37(24)22-12-10-21(32-2)11-13-22)36(26(39)33-15-7-17-38(3,4)5)27(40)35(19)23-9-6-8-20(18-23)28(29,30)31/h6,8-14,16,18H,7,15,17H2,1,3-5H3/p+1.

What are the key properties of 3-[[5-[2-(4-isocyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carbonyl]amino]propyl-trimethylazanium?

3-[[5-[2-(4-isocyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carbonyl]amino]propyl-trimethylazanium has a molecular weight of 552.58 g/mol, XLogP of 5.02, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-[2-(4-isocyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carbonyl]amino]propyl-trimethylazanium is sourced from PubChem (CID 140722617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).