4-[1-[[1-methyl-3-(trifluoromethyl)-5-[5-(trifluoromethyl)thiophen-3-yl]oxypyrazole-4-carbonyl]amino]ethyl]benzoic acid

C20H15F6N3O4S — CID 167297321

IUPAC4-[1-[[1-methyl-3-(trifluoromethyl)-5-[5-(trifluoromethyl)thiophen-3-yl]oxypyrazole-4-carbonyl]amino]ethyl]benzoic acid
SMILESCC(NC(=O)c1c(C(F)(F)F)nn(C)c1Oc1csc(C(F)(F)F)c1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C20H15F6N3O4S/c1-9(10-3-5-11(6-4-10)18(31)32)27-16(30)14-15(20(24,25)26)28-29(2)17(14)33-12-7-13(34-8-12)19(21,22)23/h3-9H,1-2H3,(H,27,30)(H,31,32)
InChIKeyMMRUJLIMVWYGDQ-UHFFFAOYSA-N
MW507.41 g/mol
LogP5.50
Rot. Bonds6

About 4-[1-[[1-methyl-3-(trifluoromethyl)-5-[5-(trifluoromethyl)thiophen-3-yl]oxypyrazole-4-carbonyl]amino]ethyl]benzoic acid

4-[1-[[1-methyl-3-(trifluoromethyl)-5-[5-(trifluoromethyl)thiophen-3-yl]oxypyrazole-4-carbonyl]amino]ethyl]benzoic acid (PubChem CID 167297321) has the molecular formula C20H15F6N3O4S and a molecular weight of 507.41 g/mol. Its IUPAC name is 4-[1-[[1-methyl-3-(trifluoromethyl)-5-[5-(trifluoromethyl)thiophen-3-yl]oxypyrazole-4-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[1-[[1-methyl-3-(trifluoromethyl)-5-[5-(trifluoromethyl)thiophen-3-yl]oxypyrazole-4-carbonyl]amino]ethyl]benzoic acid
PubChem CID167297321
Molecular FormulaC20H15F6N3O4S
Molecular Weight507.41 g/mol
Exact Mass507.07
IUPAC Name4-[1-[[1-methyl-3-(trifluoromethyl)-5-[5-(trifluoromethyl)thiophen-3-yl]oxypyrazole-4-carbonyl]amino]ethyl]benzoic acid
SMILESCC(NC(=O)c1c(C(F)(F)F)nn(C)c1Oc1csc(C(F)(F)F)c1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C20H15F6N3O4S/c1-9(10-3-5-11(6-4-10)18(31)32)27-16(30)14-15(20(24,25)26)28-29(2)17(14)33-12-7-13(34-8-12)19(21,22)23/h3-9H,1-2H3,(H,27,30)(H,31,32)
InChIKeyMMRUJLIMVWYGDQ-UHFFFAOYSA-N
XLogP5.50
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.41
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(1S)-1-[[3-(difluoromethyl)-1-methyl-5-(3,4,5-trifluorophenoxy)pyrazole-4-carbonyl]amino]ethyl]benzoic acid
CID 166593268
4-[(1S)-1-[[5-(3-chloro-4-methylphenoxy)-3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]ethyl]benzoic acid
CID 162565796
4-[1-[[5-(3-ethylphenoxy)-1,3-dimethylpyrazole-4-carbonyl]amino]ethyl]benzoic acid
CID 175201609
4-[1-[[5-(3-acetylphenoxy)-3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]ethyl]benzoic acid
CID 167297342
4-[1-[[3-(difluoromethyl)-5-[4-fluoro-3-(1-hydroxyethyl)phenoxy]-1-methylpyrazole-4-carbonyl]amino]ethyl]benzoic acid
CID 167297361
N-[(1S)-1-(4-acetylphenyl)ethyl]-5-(2-chloro-4-fluorophenoxy)-1,3-dimethylpyrazole-4-carboxamide;N-[(1S)-1-(4-acetylphenyl)ethyl]-1,3-dimethyl-5-(4-methylphenoxy)pyrazole-4-carboxamide;N-[(1S)-1-(4-acetylphenyl)ethyl]-1,3-dimethyl-5-[4-(trifluoromethyl)phenoxy]pyrazole-4-carboxamide;N-[(1S)-1-(4-acetylphenyl)ethyl]-1-methyl-3-(trifluoromethyl)-5-[4-(trifluoromethyl)phenoxy]pyrazole-4-carboxamide
CID 161491846
4-[(1S)-1-[[5-(4-chlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazol-2-ium-4-carbonyl]amino]ethyl]benzoic acid
CID 162590285
4-[1-[[5-chloro-3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]ethyl]benzoic acid
CID 175202761
4-[(1S)-1-[[1-[[3-(trifluoromethoxy)phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid
CID 129030872
methyl 4-[(1S)-1-[[5-[4-(1,1-difluoroethyl)phenoxy]-3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]ethyl]benzoate
CID 156846002
methyl 4-[(1S)-1-[[3-(difluoromethyl)-5-(4-ethylphenoxy)-1-methylpyrazole-4-carbonyl]amino]ethyl]benzoate
CID 156845980
methyl 4-[(1S)-1-[[5-[3-(1,1-difluoroethyl)-4-fluorophenoxy]-3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]ethyl]benzoate
CID 156845991

Frequently Asked Questions

What is the IUPAC name of 4-[1-[[1-methyl-3-(trifluoromethyl)-5-[5-(trifluoromethyl)thiophen-3-yl]oxypyrazole-4-carbonyl]amino]ethyl]benzoic acid?
The IUPAC name of 4-[1-[[1-methyl-3-(trifluoromethyl)-5-[5-(trifluoromethyl)thiophen-3-yl]oxypyrazole-4-carbonyl]amino]ethyl]benzoic acid (CID 167297321) is 4-[1-[[1-methyl-3-(trifluoromethyl)-5-[5-(trifluoromethyl)thiophen-3-yl]oxypyrazole-4-carbonyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[1-[[1-methyl-3-(trifluoromethyl)-5-[5-(trifluoromethyl)thiophen-3-yl]oxypyrazole-4-carbonyl]amino]ethyl]benzoic acid?
The canonical SMILES for 4-[1-[[1-methyl-3-(trifluoromethyl)-5-[5-(trifluoromethyl)thiophen-3-yl]oxypyrazole-4-carbonyl]amino]ethyl]benzoic acid is CC(NC(=O)c1c(C(F)(F)F)nn(C)c1Oc1csc(C(F)(F)F)c1)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[1-[[1-methyl-3-(trifluoromethyl)-5-[5-(trifluoromethyl)thiophen-3-yl]oxypyrazole-4-carbonyl]amino]ethyl]benzoic acid?
The InChIKey is MMRUJLIMVWYGDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F6N3O4S/c1-9(10-3-5-11(6-4-10)18(31)32)27-16(30)14-15(20(24,25)26)28-29(2)17(14)33-12-7-13(34-8-12)19(21,22)23/h3-9H,1-2H3,(H,27,30)(H,31,32).
What are the key properties of 4-[1-[[1-methyl-3-(trifluoromethyl)-5-[5-(trifluoromethyl)thiophen-3-yl]oxypyrazole-4-carbonyl]amino]ethyl]benzoic acid?
4-[1-[[1-methyl-3-(trifluoromethyl)-5-[5-(trifluoromethyl)thiophen-3-yl]oxypyrazole-4-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 507.41 g/mol, XLogP of 5.50, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[[1-methyl-3-(trifluoromethyl)-5-[5-(trifluoromethyl)thiophen-3-yl]oxypyrazole-4-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 167297321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).