4-[(1S)-1-[[5-(4-chlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazol-2-ium-4-carbonyl]amino]ethyl]benzoic acid

C21H18ClF3N3O4+ — CID 162590285

IUPAC4-[(1S)-1-[[5-(4-chlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazol-2-ium-4-carbonyl]amino]ethyl]benzoic acid
SMILESC[C@H](NC(=O)c1c(C(F)(F)F)[nH+]n(C)c1Oc1ccc(Cl)cc1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C21H17ClF3N3O4/c1-11(12-3-5-13(6-4-12)20(30)31)26-18(29)16-17(21(23,24)25)27-28(2)19(16)32-15-9-7-14(22)8-10-15/h3-11H,1-2H3,(H,26,29)(H,30,31)/p+1/t11-/m0/s1
InChIKeyUYNXAAGIINHTDK-NSHDSACASA-O
MW468.84 g/mol
LogP4.49
Rot. Bonds6

About 4-[(1S)-1-[[5-(4-chlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazol-2-ium-4-carbonyl]amino]ethyl]benzoic acid

4-[(1S)-1-[[5-(4-chlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazol-2-ium-4-carbonyl]amino]ethyl]benzoic acid (PubChem CID 162590285) has the molecular formula C21H18ClF3N3O4+ and a molecular weight of 468.84 g/mol. Its IUPAC name is 4-[(1S)-1-[[5-(4-chlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazol-2-ium-4-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[(1S)-1-[[5-(4-chlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazol-2-ium-4-carbonyl]amino]ethyl]benzoic acid
PubChem CID162590285
Molecular FormulaC21H18ClF3N3O4+
Molecular Weight468.84 g/mol
Exact Mass468.09
IUPAC Name4-[(1S)-1-[[5-(4-chlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazol-2-ium-4-carbonyl]amino]ethyl]benzoic acid
SMILESC[C@H](NC(=O)c1c(C(F)(F)F)[nH+]n(C)c1Oc1ccc(Cl)cc1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C21H17ClF3N3O4/c1-11(12-3-5-13(6-4-12)20(30)31)26-18(29)16-17(21(23,24)25)27-28(2)19(16)32-15-9-7-14(22)8-10-15/h3-11H,1-2H3,(H,26,29)(H,30,31)/p+1/t11-/m0/s1
InChIKeyUYNXAAGIINHTDK-NSHDSACASA-O
XLogP4.49
TPSA94.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.84
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[(1S)-1-[[5-(4-chlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazol-2-ium-4-carbonyl]amino]ethyl]benzoic acid with MolForge

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Related Compounds

4-[(1S)-1-[[5-(3-chloro-4-methylphenoxy)-3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]ethyl]benzoic acid
CID 162565796
4-[(1S)-1-[[5-chloro-2-(3,4-difluorophenoxy)pyridine-3-carbonyl]amino]ethyl]benzoic acid
CID 11697738
4-[1-[[3-(difluoromethyl)-5-[4-fluoro-3-(1-hydroxyethyl)phenoxy]-1-methylpyrazole-4-carbonyl]amino]ethyl]benzoic acid
CID 167297361
4-[1-[[1-methyl-3-(trifluoromethyl)-5-[5-(trifluoromethyl)thiophen-3-yl]oxypyrazole-4-carbonyl]amino]ethyl]benzoic acid
CID 167297321
4-[(1S)-1-[[3-(difluoromethyl)-1-methyl-5-(3,4,5-trifluorophenoxy)pyrazole-4-carbonyl]amino]ethyl]benzoic acid
CID 166593268
4-[1-[[5-chloro-3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]ethyl]benzoic acid
CID 175202761
4-[1-[[3-(4-chlorophenyl)-2-methyl-5-(trifluoromethyl)imidazole-4-carbonyl]amino]ethyl]benzoic acid
CID 175276056
4-[(1S)-1-[[5-chloro-2-(4-chloro-3-fluorophenoxy)pyridine-3-carbonyl]amino]ethyl]benzoic acid
CID 11539652
4-[1-[[5-chloro-2-(3-fluorophenoxy)benzoyl]amino]ethyl]benzoic acid
CID 73016543
4-[1-[[2-[(4-chlorophenoxy)methyl]-5-fluoropyridine-3-carbonyl]amino]ethyl]benzoic acid
CID 75290936
4-chloro-N-[1-(4-fluorophenyl)ethyl]benzamide
CID 4780866
methyl 4-[(1S)-1-[[1-(4-chlorophenyl)-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate
CID 129047515

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[[5-(4-chlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazol-2-ium-4-carbonyl]amino]ethyl]benzoic acid?
The IUPAC name of 4-[(1S)-1-[[5-(4-chlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazol-2-ium-4-carbonyl]amino]ethyl]benzoic acid (CID 162590285) is 4-[(1S)-1-[[5-(4-chlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazol-2-ium-4-carbonyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[(1S)-1-[[5-(4-chlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazol-2-ium-4-carbonyl]amino]ethyl]benzoic acid?
The canonical SMILES for 4-[(1S)-1-[[5-(4-chlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazol-2-ium-4-carbonyl]amino]ethyl]benzoic acid is C[C@H](NC(=O)c1c(C(F)(F)F)[nH+]n(C)c1Oc1ccc(Cl)cc1)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(1S)-1-[[5-(4-chlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazol-2-ium-4-carbonyl]amino]ethyl]benzoic acid?
The InChIKey is UYNXAAGIINHTDK-NSHDSACASA-O. The full InChI is InChI=1S/C21H17ClF3N3O4/c1-11(12-3-5-13(6-4-12)20(30)31)26-18(29)16-17(21(23,24)25)27-28(2)19(16)32-15-9-7-14(22)8-10-15/h3-11H,1-2H3,(H,26,29)(H,30,31)/p+1/t11-/m0/s1.
What are the key properties of 4-[(1S)-1-[[5-(4-chlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazol-2-ium-4-carbonyl]amino]ethyl]benzoic acid?
4-[(1S)-1-[[5-(4-chlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazol-2-ium-4-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 468.84 g/mol, XLogP of 4.49, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-[[5-(4-chlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazol-2-ium-4-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 162590285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).