4-[(1S)-1-[[5-(3,4-dichlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]benzoic acid

C21H16Cl2F3N3O4 — CID 56944805

IUPAC4-[(1S)-1-[[5-(3,4-dichlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]benzoic acid
SMILESC[C@H](NC(=O)c1c(C(F)(F)F)nn(C)c1Oc1ccc(Cl)c(Cl)c1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C21H16Cl2F3N3O4/c1-10(11-3-5-12(6-4-11)20(31)32)27-18(30)16-17(21(24,25)26)28-29(2)19(16)33-13-7-8-14(22)15(23)9-13/h3-10H,1-2H3,(H,27,30)(H,31,32)/t10-/m0/s1
InChIKeyWHTVALHEMKRION-JTQLQIEISA-N
MW502.28 g/mol
LogP5.73
Rot. Bonds6

About 4-[(1S)-1-[[5-(3,4-dichlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]benzoic acid

4-[(1S)-1-[[5-(3,4-dichlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]benzoic acid (PubChem CID 56944805) has the molecular formula C21H16Cl2F3N3O4 and a molecular weight of 502.28 g/mol. Its IUPAC name is 4-[(1S)-1-[[5-(3,4-dichlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[(1S)-1-[[5-(3,4-dichlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]benzoic acid
PubChem CID56944805
Molecular FormulaC21H16Cl2F3N3O4
Molecular Weight502.28 g/mol
Exact Mass501.05
IUPAC Name4-[(1S)-1-[[5-(3,4-dichlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]benzoic acid
SMILESC[C@H](NC(=O)c1c(C(F)(F)F)nn(C)c1Oc1ccc(Cl)c(Cl)c1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C21H16Cl2F3N3O4/c1-10(11-3-5-12(6-4-11)20(31)32)27-18(30)16-17(21(24,25)26)28-29(2)19(16)33-13-7-8-14(22)15(23)9-13/h3-10H,1-2H3,(H,27,30)(H,31,32)/t10-/m0/s1
InChIKeyWHTVALHEMKRION-JTQLQIEISA-N
XLogP5.73
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.28
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[(1S)-1-[[5-(3,4-dichlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[[5-(3,4-dichlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]benzoic acid?
The IUPAC name of 4-[(1S)-1-[[5-(3,4-dichlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]benzoic acid (CID 56944805) is 4-[(1S)-1-[[5-(3,4-dichlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[(1S)-1-[[5-(3,4-dichlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]benzoic acid?
The canonical SMILES for 4-[(1S)-1-[[5-(3,4-dichlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]benzoic acid is C[C@H](NC(=O)c1c(C(F)(F)F)nn(C)c1Oc1ccc(Cl)c(Cl)c1)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(1S)-1-[[5-(3,4-dichlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]benzoic acid?
The InChIKey is WHTVALHEMKRION-JTQLQIEISA-N. The full InChI is InChI=1S/C21H16Cl2F3N3O4/c1-10(11-3-5-12(6-4-11)20(31)32)27-18(30)16-17(21(24,25)26)28-29(2)19(16)33-13-7-8-14(22)15(23)9-13/h3-10H,1-2H3,(H,27,30)(H,31,32)/t10-/m0/s1.
What are the key properties of 4-[(1S)-1-[[5-(3,4-dichlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]benzoic acid?
4-[(1S)-1-[[5-(3,4-dichlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 502.28 g/mol, XLogP of 5.73, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-[[5-(3,4-dichlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 56944805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).