tert-butyl 5-[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-2-(dimethylamino)-3-phenylimidazole-4-carboxylate

C27H26ClF3N6O3 — CID 23633856

IUPACtert-butyl 5-[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-2-(dimethylamino)-3-phenylimidazole-4-carboxylate
SMILESCN(C)c1nc(NC(=O)c2cnn(-c3ccc(Cl)cc3)c2C(F)(F)F)c(C(=O)OC(C)(C)C)n1-c1ccccc1
InChIInChI=1S/C27H26ClF3N6O3/c1-26(2,3)40-24(39)20-22(34-25(35(4)5)36(20)17-9-7-6-8-10-17)33-23(38)19-15-32-37(21(19)27(29,30)31)18-13-11-16(28)12-14-18/h6-15H,1-5H3,(H,33,38)
InChIKeyBAAMLFXGRPKUOI-UHFFFAOYSA-N
MW574.99 g/mol
LogP6.00
Rot. Bonds6

About tert-butyl 5-[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-2-(dimethylamino)-3-phenylimidazole-4-carboxylate

tert-butyl 5-[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-2-(dimethylamino)-3-phenylimidazole-4-carboxylate (PubChem CID 23633856) has the molecular formula C27H26ClF3N6O3 and a molecular weight of 574.99 g/mol. Its IUPAC name is tert-butyl 5-[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-2-(dimethylamino)-3-phenylimidazole-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-2-(dimethylamino)-3-phenylimidazole-4-carboxylate
PubChem CID23633856
Molecular FormulaC27H26ClF3N6O3
Molecular Weight574.99 g/mol
Exact Mass574.17
IUPAC Nametert-butyl 5-[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-2-(dimethylamino)-3-phenylimidazole-4-carboxylate
SMILESCN(C)c1nc(NC(=O)c2cnn(-c3ccc(Cl)cc3)c2C(F)(F)F)c(C(=O)OC(C)(C)C)n1-c1ccccc1
InChIInChI=1S/C27H26ClF3N6O3/c1-26(2,3)40-24(39)20-22(34-25(35(4)5)36(20)17-9-7-6-8-10-17)33-23(38)19-15-32-37(21(19)27(29,30)31)18-13-11-16(28)12-14-18/h6-15H,1-5H3,(H,33,38)
InChIKeyBAAMLFXGRPKUOI-UHFFFAOYSA-N
XLogP6.00
TPSA94.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.99
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

Tert-butyl 2-(dimethylamino)-3-phenyl-5-[[1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]imidazole-4-carboxylate
CID 23633708
Tert-butyl 5-[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-3-(4-fluorophenyl)-2-methoxyimidazole-4-carboxylate
CID 25054925
5-[[1-(4-Chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-3-(4-fluorophenyl)-2-methoxyimidazole-4-carboxylic acid
CID 69231183
Methyl 5,6-dichloro-3-[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]pyrazine-2-carboxylate
CID 87446241
Tert-butyl 2-dimethylarsanyl-3-phenyl-5-[[1-phenyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]imidazole-4-carboxylate
CID 87711089
Tert-butyl 3-cyclohepta-2,4,6-trien-1-yl-2-(dimethylamino)-5-[[2-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]acetyl]amino]imidazole-4-carboxylate
CID 143493724
Butyl 5-[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-2-(dimethylamino)-3-phenylimidazole-4-carboxylate
CID 174574561
[2-[[2-[(2-Chlorophenyl)methyl]pyrazol-3-yl]amino]-2-oxoethyl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate
CID 16577909
1-(4-chlorophenyl)-N-(1-propylbenzimidazol-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 24593818
(3-Butyl-2,6-dioxo-7-propylpurin-8-yl)methyl 1-(4-fluorophenyl)-5-methylpyrazole-4-carboxylate
CID 37989129
1-(4-chlorophenyl)-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 47074482
1-(4-chlorophenyl)-N-[(3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 52300158

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-2-(dimethylamino)-3-phenylimidazole-4-carboxylate?
The IUPAC name of tert-butyl 5-[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-2-(dimethylamino)-3-phenylimidazole-4-carboxylate (CID 23633856) is tert-butyl 5-[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-2-(dimethylamino)-3-phenylimidazole-4-carboxylate.
What is the SMILES notation for tert-butyl 5-[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-2-(dimethylamino)-3-phenylimidazole-4-carboxylate?
The canonical SMILES for tert-butyl 5-[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-2-(dimethylamino)-3-phenylimidazole-4-carboxylate is CN(C)c1nc(NC(=O)c2cnn(-c3ccc(Cl)cc3)c2C(F)(F)F)c(C(=O)OC(C)(C)C)n1-c1ccccc1.
What is the InChIKey of tert-butyl 5-[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-2-(dimethylamino)-3-phenylimidazole-4-carboxylate?
The InChIKey is BAAMLFXGRPKUOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClF3N6O3/c1-26(2,3)40-24(39)20-22(34-25(35(4)5)36(20)17-9-7-6-8-10-17)33-23(38)19-15-32-37(21(19)27(29,30)31)18-13-11-16(28)12-14-18/h6-15H,1-5H3,(H,33,38).
What are the key properties of tert-butyl 5-[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-2-(dimethylamino)-3-phenylimidazole-4-carboxylate?
tert-butyl 5-[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-2-(dimethylamino)-3-phenylimidazole-4-carboxylate has a molecular weight of 574.99 g/mol, XLogP of 6.00, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-2-(dimethylamino)-3-phenylimidazole-4-carboxylate is sourced from PubChem (CID 23633856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).