5-[2-(4-cyanophenyl)pyrazol-3-yl]-4-methyl-N-[2-(1-methyl-1,2-dihydropyridin-1-ium-4-yl)propan-2-yl]-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carboxamide;ethane;(2Z,4E)-5-methoxysulfanylhepta-2,4-diene

C41H49F3N7O3S+ — CID 145410223

About 5-[2-(4-cyanophenyl)pyrazol-3-yl]-4-methyl-N-[2-(1-methyl-1,2-dihydropyridin-1-ium-4-yl)propan-2-yl]-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carboxamide;ethane;(2Z,4E)-5-methoxysulfanylhepta-2,4-diene

5-[2-(4-cyanophenyl)pyrazol-3-yl]-4-methyl-N-[2-(1-methyl-1,2-dihydropyridin-1-ium-4-yl)propan-2-yl]-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carboxamide;ethane;(2Z,4E)-5-methoxysulfanylhepta-2,4-diene (PubChem CID 145410223) has the molecular formula C41H49F3N7O3S+ and a molecular weight of 776.95 g/mol. Its IUPAC name is 5-[2-(4-cyanophenyl)pyrazol-3-yl]-4-methyl-N-[2-(1-methyl-1,2-dihydropyridin-1-ium-4-yl)propan-2-yl]-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carboxamide;ethane;(2Z,4E)-5-methoxysulfanylhepta-2,4-diene.

Molecular Properties

• Compound Name: 5-[2-(4-cyanophenyl)pyrazol-3-yl]-4-methyl-N-[2-(1-methyl-1,2-dihydropyridin-1-ium-4-yl)propan-2-yl]-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carboxamide;ethane;(2Z,4E)-5-methoxysulfanylhepta-2,4-diene
• PubChem CID: 145410223
• Molecular Formula: C41H49F3N7O3S+
• Molecular Weight: 776.95 g/mol
• Exact Mass: 776.36
• IUPAC Name: 5-[2-(4-cyanophenyl)pyrazol-3-yl]-4-methyl-N-[2-(1-methyl-1,2-dihydropyridin-1-ium-4-yl)propan-2-yl]-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carboxamide;ethane;(2Z,4E)-5-methoxysulfanylhepta-2,4-diene
• SMILES: C/C=C\C=C(/CC)SOC.CC.Cc1c(-c2ccnn2-c2ccc(C#N)cc2)n(C(=O)NC(C)(C)C2=CC[NH+](C)C=C2)c(=O)n1-c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C31H28F3N7O2.C8H14OS.C2H6/c1-20-27(26-12-15-36-41(26)24-10-8-21(19-35)9-11-24)40(28(42)37-30(2,3)22-13-16-38(4)17-14-22)29(43)39(20)25-7-5-6-23(18-25)31(32,33)34;1-4-6-7-8(5-2)10-9-3;1-2/h5-16,18H,17H2,1-4H3,(H,37,42);4,6-7H,5H2,1-3H3;1-2H3/p+1/b;6-4-,8-7+
• InChIKey: SXWMXQYJLPQSBG-YCYQJKNNSA-O
• XLogP: 8.17
• TPSA: 111.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	776.95
LogP ≤ 5	8.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-cyanophenyl)pyrazol-3-yl]-4-methyl-N-[2-(1-methyl-1,2-dihydropyridin-1-ium-4-yl)propan-2-yl]-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carboxamide;ethane;(2Z,4E)-5-methoxysulfanylhepta-2,4-diene?

The IUPAC name of 5-[2-(4-cyanophenyl)pyrazol-3-yl]-4-methyl-N-[2-(1-methyl-1,2-dihydropyridin-1-ium-4-yl)propan-2-yl]-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carboxamide;ethane;(2Z,4E)-5-methoxysulfanylhepta-2,4-diene (CID 145410223) is 5-[2-(4-cyanophenyl)pyrazol-3-yl]-4-methyl-N-[2-(1-methyl-1,2-dihydropyridin-1-ium-4-yl)propan-2-yl]-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carboxamide;ethane;(2Z,4E)-5-methoxysulfanylhepta-2,4-diene.

What is the SMILES notation for 5-[2-(4-cyanophenyl)pyrazol-3-yl]-4-methyl-N-[2-(1-methyl-1,2-dihydropyridin-1-ium-4-yl)propan-2-yl]-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carboxamide;ethane;(2Z,4E)-5-methoxysulfanylhepta-2,4-diene?

The canonical SMILES for 5-[2-(4-cyanophenyl)pyrazol-3-yl]-4-methyl-N-[2-(1-methyl-1,2-dihydropyridin-1-ium-4-yl)propan-2-yl]-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carboxamide;ethane;(2Z,4E)-5-methoxysulfanylhepta-2,4-diene is C/C=C\C=C(/CC)SOC.CC.Cc1c(-c2ccnn2-c2ccc(C#N)cc2)n(C(=O)NC(C)(C)C2=CC[NH+](C)C=C2)c(=O)n1-c1cccc(C(F)(F)F)c1.

What is the InChIKey of 5-[2-(4-cyanophenyl)pyrazol-3-yl]-4-methyl-N-[2-(1-methyl-1,2-dihydropyridin-1-ium-4-yl)propan-2-yl]-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carboxamide;ethane;(2Z,4E)-5-methoxysulfanylhepta-2,4-diene?

The InChIKey is SXWMXQYJLPQSBG-YCYQJKNNSA-O. The full InChI is InChI=1S/C31H28F3N7O2.C8H14OS.C2H6/c1-20-27(26-12-15-36-41(26)24-10-8-21(19-35)9-11-24)40(28(42)37-30(2,3)22-13-16-38(4)17-14-22)29(43)39(20)25-7-5-6-23(18-25)31(32,33)34;1-4-6-7-8(5-2)10-9-3;1-2/h5-16,18H,17H2,1-4H3,(H,37,42);4,6-7H,5H2,1-3H3;1-2H3/p+1/b;6-4-,8-7+;.

What are the key properties of 5-[2-(4-cyanophenyl)pyrazol-3-yl]-4-methyl-N-[2-(1-methyl-1,2-dihydropyridin-1-ium-4-yl)propan-2-yl]-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carboxamide;ethane;(2Z,4E)-5-methoxysulfanylhepta-2,4-diene?

5-[2-(4-cyanophenyl)pyrazol-3-yl]-4-methyl-N-[2-(1-methyl-1,2-dihydropyridin-1-ium-4-yl)propan-2-yl]-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carboxamide;ethane;(2Z,4E)-5-methoxysulfanylhepta-2,4-diene has a molecular weight of 776.95 g/mol, XLogP of 8.17, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(4-cyanophenyl)pyrazol-3-yl]-4-methyl-N-[2-(1-methyl-1,2-dihydropyridin-1-ium-4-yl)propan-2-yl]-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carboxamide;ethane;(2Z,4E)-5-methoxysulfanylhepta-2,4-diene is sourced from PubChem (CID 145410223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).