4-[1-[[3-(difluoromethyl)-1,1-dimethyl-5-[3-(trifluoromethyl)phenoxy]pyrazol-1-ium-4-carbonyl]amino]ethyl]benzoic acid

C23H21F5N3O4+ — CID 123196105

IUPAC4-[1-[[3-(difluoromethyl)-1,1-dimethyl-5-[3-(trifluoromethyl)phenoxy]pyrazol-1-ium-4-carbonyl]amino]ethyl]benzoic acid
SMILESCC(NC(=O)C1=C(Oc2cccc(C(F)(F)F)c2)[N+](C)(C)N=C1C(F)F)c1ccc(C(=O)O)cc1
InChIInChI=1S/C23H20F5N3O4/c1-12(13-7-9-14(10-8-13)22(33)34)29-20(32)17-18(19(24)25)30-31(2,3)21(17)35-16-6-4-5-15(11-16)23(26,27)28/h4-12,19H,1-3H3,(H-,29,32,33,34)/p+1
InChIKeyGGRHFVPRVXAAGH-UHFFFAOYSA-O
MW498.43 g/mol
LogP4.58
Rot. Bonds7

About 4-[1-[[3-(difluoromethyl)-1,1-dimethyl-5-[3-(trifluoromethyl)phenoxy]pyrazol-1-ium-4-carbonyl]amino]ethyl]benzoic acid

4-[1-[[3-(difluoromethyl)-1,1-dimethyl-5-[3-(trifluoromethyl)phenoxy]pyrazol-1-ium-4-carbonyl]amino]ethyl]benzoic acid (PubChem CID 123196105) has the molecular formula C23H21F5N3O4+ and a molecular weight of 498.43 g/mol. Its IUPAC name is 4-[1-[[3-(difluoromethyl)-1,1-dimethyl-5-[3-(trifluoromethyl)phenoxy]pyrazol-1-ium-4-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[1-[[3-(difluoromethyl)-1,1-dimethyl-5-[3-(trifluoromethyl)phenoxy]pyrazol-1-ium-4-carbonyl]amino]ethyl]benzoic acid
PubChem CID123196105
Molecular FormulaC23H21F5N3O4+
Molecular Weight498.43 g/mol
Exact Mass498.14
IUPAC Name4-[1-[[3-(difluoromethyl)-1,1-dimethyl-5-[3-(trifluoromethyl)phenoxy]pyrazol-1-ium-4-carbonyl]amino]ethyl]benzoic acid
SMILESCC(NC(=O)C1=C(Oc2cccc(C(F)(F)F)c2)[N+](C)(C)N=C1C(F)F)c1ccc(C(=O)O)cc1
InChIInChI=1S/C23H20F5N3O4/c1-12(13-7-9-14(10-8-13)22(33)34)29-20(32)17-18(19(24)25)30-31(2,3)21(17)35-16-6-4-5-15(11-16)23(26,27)28/h4-12,19H,1-3H3,(H-,29,32,33,34)/p+1
InChIKeyGGRHFVPRVXAAGH-UHFFFAOYSA-O
XLogP4.58
TPSA87.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.43
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[1-[[4-[3-(trifluoromethyl)phenoxy]-1,2-benzothiazole-3-carbonyl]amino]ethyl]benzoic acid
CID 139371397
4-[amino-[[3-(difluoromethyl)-1-methyl-5-[3-(trifluoromethyl)phenoxy]pyrazole-4-carbonyl]amino]methyl]benzoic acid
CID 123843460
4-[(1R)-1-[[1-methyl-3-[3-(trifluoromethyl)anilino]indole-2-carbonyl]amino]ethyl]benzoic acid
CID 167092434
4-[(1S)-1-[[1-methyl-5-(trifluoromethyl)-3-[3-(trifluoromethyl)anilino]indole-2-carbonyl]amino]ethyl]benzoic acid
CID 172833923
4-[1-[[5-(3-acetylphenoxy)-3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]ethyl]benzoic acid
CID 167297342
2-fluoro-1-[4-[3-(trifluoromethyl)phenoxy]phenyl]propan-1-one
CID 154354047
4-[1-[[5-chloro-2-(3-fluorophenoxy)benzoyl]amino]ethyl]benzoic acid
CID 73016543
N-[1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-2-[3-(trifluoromethyl)phenoxy]-1,3-oxazole-4-carboxamide
CID 44602936
(2S)-N-[(1R)-1-pyridin-4-ylethyl]-2-[3-(trifluoromethyl)phenoxy]propanamide
CID 40636207
4-[1-[[6-formyl-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid
CID 129030808
methyl 4-[(1S)-1-[[6-(difluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate
CID 129047528
4-[(1S)-1-[[5-chloro-2-(3,4-difluorophenoxy)pyridine-3-carbonyl]amino]ethyl]benzoic acid
CID 11697738

Frequently Asked Questions

What is the IUPAC name of 4-[1-[[3-(difluoromethyl)-1,1-dimethyl-5-[3-(trifluoromethyl)phenoxy]pyrazol-1-ium-4-carbonyl]amino]ethyl]benzoic acid?
The IUPAC name of 4-[1-[[3-(difluoromethyl)-1,1-dimethyl-5-[3-(trifluoromethyl)phenoxy]pyrazol-1-ium-4-carbonyl]amino]ethyl]benzoic acid (CID 123196105) is 4-[1-[[3-(difluoromethyl)-1,1-dimethyl-5-[3-(trifluoromethyl)phenoxy]pyrazol-1-ium-4-carbonyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[1-[[3-(difluoromethyl)-1,1-dimethyl-5-[3-(trifluoromethyl)phenoxy]pyrazol-1-ium-4-carbonyl]amino]ethyl]benzoic acid?
The canonical SMILES for 4-[1-[[3-(difluoromethyl)-1,1-dimethyl-5-[3-(trifluoromethyl)phenoxy]pyrazol-1-ium-4-carbonyl]amino]ethyl]benzoic acid is CC(NC(=O)C1=C(Oc2cccc(C(F)(F)F)c2)[N+](C)(C)N=C1C(F)F)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[1-[[3-(difluoromethyl)-1,1-dimethyl-5-[3-(trifluoromethyl)phenoxy]pyrazol-1-ium-4-carbonyl]amino]ethyl]benzoic acid?
The InChIKey is GGRHFVPRVXAAGH-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H20F5N3O4/c1-12(13-7-9-14(10-8-13)22(33)34)29-20(32)17-18(19(24)25)30-31(2,3)21(17)35-16-6-4-5-15(11-16)23(26,27)28/h4-12,19H,1-3H3,(H-,29,32,33,34)/p+1.
What are the key properties of 4-[1-[[3-(difluoromethyl)-1,1-dimethyl-5-[3-(trifluoromethyl)phenoxy]pyrazol-1-ium-4-carbonyl]amino]ethyl]benzoic acid?
4-[1-[[3-(difluoromethyl)-1,1-dimethyl-5-[3-(trifluoromethyl)phenoxy]pyrazol-1-ium-4-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 498.43 g/mol, XLogP of 4.58, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[[3-(difluoromethyl)-1,1-dimethyl-5-[3-(trifluoromethyl)phenoxy]pyrazol-1-ium-4-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 123196105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).