4-[5-[3-acetyl-5-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]imidazol-4-yl]pyrazol-1-yl]benzonitrile;ethyl-dimethyl-(4-propylcyclohexyl)azanium;methoxysulfanylbenzene

C43H52F3N6O3S+ — CID 145410231

IUPAC4-[5-[3-acetyl-5-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]imidazol-4-yl]pyrazol-1-yl]benzonitrile;ethyl-dimethyl-(4-propylcyclohexyl)azanium;methoxysulfanylbenzene
SMILESCC(=O)n1c(-c2ccnn2-c2ccc(C#N)cc2)c(C)n(-c2cccc(C(F)(F)F)c2)c1=O.CCCC1CCC([N+](C)(C)CC)CC1.COSc1ccccc1
InChIInChI=1S/C23H16F3N5O2.C13H28N.C7H8OS/c1-14-21(20-10-11-28-31(20)18-8-6-16(13-27)7-9-18)30(15(2)32)22(33)29(14)19-5-3-4-17(12-19)23(24,25)26;1-5-7-12-8-10-13(11-9-12)14(3,4)6-2;1-8-9-7-5-3-2-4-6-7/h3-12H,1-2H3;12-13H,5-11H2,1-4H3;2-6H,1H3/q;+1;
InChIKeyCBLJSAGTJPCZBC-UHFFFAOYSA-N
MW789.99 g/mol
LogP10.13
Rot. Bonds9

About 4-[5-[3-acetyl-5-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]imidazol-4-yl]pyrazol-1-yl]benzonitrile;ethyl-dimethyl-(4-propylcyclohexyl)azanium;methoxysulfanylbenzene

4-[5-[3-acetyl-5-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]imidazol-4-yl]pyrazol-1-yl]benzonitrile;ethyl-dimethyl-(4-propylcyclohexyl)azanium;methoxysulfanylbenzene (PubChem CID 145410231) has the molecular formula C43H52F3N6O3S+ and a molecular weight of 789.99 g/mol. Its IUPAC name is 4-[5-[3-acetyl-5-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]imidazol-4-yl]pyrazol-1-yl]benzonitrile;ethyl-dimethyl-(4-propylcyclohexyl)azanium;methoxysulfanylbenzene.

Molecular Properties

Compound Name4-[5-[3-acetyl-5-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]imidazol-4-yl]pyrazol-1-yl]benzonitrile;ethyl-dimethyl-(4-propylcyclohexyl)azanium;methoxysulfanylbenzene
PubChem CID145410231
Molecular FormulaC43H52F3N6O3S+
Molecular Weight789.99 g/mol
Exact Mass789.38
IUPAC Name4-[5-[3-acetyl-5-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]imidazol-4-yl]pyrazol-1-yl]benzonitrile;ethyl-dimethyl-(4-propylcyclohexyl)azanium;methoxysulfanylbenzene
SMILESCC(=O)n1c(-c2ccnn2-c2ccc(C#N)cc2)c(C)n(-c2cccc(C(F)(F)F)c2)c1=O.CCCC1CCC([N+](C)(C)CC)CC1.COSc1ccccc1
InChIInChI=1S/C23H16F3N5O2.C13H28N.C7H8OS/c1-14-21(20-10-11-28-31(20)18-8-6-16(13-27)7-9-18)30(15(2)32)22(33)29(14)19-5-3-4-17(12-19)23(24,25)26;1-5-7-12-8-10-13(11-9-12)14(3,4)6-2;1-8-9-7-5-3-2-4-6-7/h3-12H,1-2H3;12-13H,5-11H2,1-4H3;2-6H,1H3/q;+1;
InChIKeyCBLJSAGTJPCZBC-UHFFFAOYSA-N
XLogP10.13
TPSA94.84 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.99
LogP ≤ 510.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[5-[3-acetyl-5-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]imidazol-4-yl]pyrazol-1-yl]benzonitrile;tert-butyl carbamate;propylcyclohexane
CID 145410197
2-[4-[[5-[2-(4-cyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carbonyl]amino]cyclohexyl]ethyl-ethyl-dimethylazanium
CID 162606835
ethyl 5-[2-(4-cyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carboxylate
CID 121393702
2-[[4-[4-[5-[2-(4-cyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazol-1-yl]-4-oxobutyl]cyclohexanecarbonyl]-methylamino]ethyl-trimethylazanium
CID 162619121
4-[5-[3-ethyl-5-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]imidazol-4-yl]pyrazol-1-yl]benzonitrile
CID 150418606
4-[5-[5-methyl-2-oxo-3-[(4R)-4-(oxolan-3-yl)pentanoyl]-1-[3-(trifluoromethyl)phenyl]imidazol-4-yl]pyrazol-1-yl]benzonitrile
CID 162575876
5-[2-(4-cyanophenyl)pyrazol-3-yl]-N-cyclopropyl-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-sulfonamide
CID 121393757
[4-[1-[[5-[2-(4-cyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carbonyl]amino]ethyl]phenyl]methyl-trimethylazanium;(3E)-4-methoxysulfanylpenta-1,3-diene
CID 145410192
5-[2-(4-cyanophenyl)pyrazol-3-yl]-N-[3-(dimethylamino)propyl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carboxamide
CID 121393735
5-[2-(4-cyanophenyl)pyrazol-3-yl]-N-[(1R)-1-(3,4-dihydropyridin-4-yl)ethyl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carboxamide
CID 155216977
(2,5-dimethylpyrazol-3-yl)methyl-[4-[[5-[2-(4-isocyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carbonyl]amino]cyclohexyl]-dimethylazanium
CID 140815974
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

Frequently Asked Questions

What is the IUPAC name of 4-[5-[3-acetyl-5-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]imidazol-4-yl]pyrazol-1-yl]benzonitrile;ethyl-dimethyl-(4-propylcyclohexyl)azanium;methoxysulfanylbenzene?
The IUPAC name of 4-[5-[3-acetyl-5-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]imidazol-4-yl]pyrazol-1-yl]benzonitrile;ethyl-dimethyl-(4-propylcyclohexyl)azanium;methoxysulfanylbenzene (CID 145410231) is 4-[5-[3-acetyl-5-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]imidazol-4-yl]pyrazol-1-yl]benzonitrile;ethyl-dimethyl-(4-propylcyclohexyl)azanium;methoxysulfanylbenzene.
What is the SMILES notation for 4-[5-[3-acetyl-5-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]imidazol-4-yl]pyrazol-1-yl]benzonitrile;ethyl-dimethyl-(4-propylcyclohexyl)azanium;methoxysulfanylbenzene?
The canonical SMILES for 4-[5-[3-acetyl-5-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]imidazol-4-yl]pyrazol-1-yl]benzonitrile;ethyl-dimethyl-(4-propylcyclohexyl)azanium;methoxysulfanylbenzene is CC(=O)n1c(-c2ccnn2-c2ccc(C#N)cc2)c(C)n(-c2cccc(C(F)(F)F)c2)c1=O.CCCC1CCC([N+](C)(C)CC)CC1.COSc1ccccc1.
What is the InChIKey of 4-[5-[3-acetyl-5-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]imidazol-4-yl]pyrazol-1-yl]benzonitrile;ethyl-dimethyl-(4-propylcyclohexyl)azanium;methoxysulfanylbenzene?
The InChIKey is CBLJSAGTJPCZBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F3N5O2.C13H28N.C7H8OS/c1-14-21(20-10-11-28-31(20)18-8-6-16(13-27)7-9-18)30(15(2)32)22(33)29(14)19-5-3-4-17(12-19)23(24,25)26;1-5-7-12-8-10-13(11-9-12)14(3,4)6-2;1-8-9-7-5-3-2-4-6-7/h3-12H,1-2H3;12-13H,5-11H2,1-4H3;2-6H,1H3/q;+1;.
What are the key properties of 4-[5-[3-acetyl-5-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]imidazol-4-yl]pyrazol-1-yl]benzonitrile;ethyl-dimethyl-(4-propylcyclohexyl)azanium;methoxysulfanylbenzene?
4-[5-[3-acetyl-5-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]imidazol-4-yl]pyrazol-1-yl]benzonitrile;ethyl-dimethyl-(4-propylcyclohexyl)azanium;methoxysulfanylbenzene has a molecular weight of 789.99 g/mol, XLogP of 10.13, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[3-acetyl-5-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]imidazol-4-yl]pyrazol-1-yl]benzonitrile;ethyl-dimethyl-(4-propylcyclohexyl)azanium;methoxysulfanylbenzene is sourced from PubChem (CID 145410231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).