5-[[2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxyacetyl]amino]-2-hydroxybenzoic acid

C19H13ClF3N3O5 — CID 59240271

IUPAC5-[[2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxyacetyl]amino]-2-hydroxybenzoic acid
SMILESO=C(COc1cc(C(F)(F)F)nn1-c1ccccc1Cl)Nc1ccc(O)c(C(=O)O)c1
InChIInChI=1S/C19H13ClF3N3O5/c20-12-3-1-2-4-13(12)26-17(8-15(25-26)19(21,22)23)31-9-16(28)24-10-5-6-14(27)11(7-10)18(29)30/h1-8,27H,9H2,(H,24,28)(H,29,30)
InChIKeyPURSXZTWXQDSGD-UHFFFAOYSA-N
MW455.78 g/mol
LogP3.97
Rot. Bonds6

About 5-[[2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxyacetyl]amino]-2-hydroxybenzoic acid

5-[[2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxyacetyl]amino]-2-hydroxybenzoic acid (PubChem CID 59240271) has the molecular formula C19H13ClF3N3O5 and a molecular weight of 455.78 g/mol. Its IUPAC name is 5-[[2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxyacetyl]amino]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name5-[[2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxyacetyl]amino]-2-hydroxybenzoic acid
PubChem CID59240271
Molecular FormulaC19H13ClF3N3O5
Molecular Weight455.78 g/mol
Exact Mass455.05
IUPAC Name5-[[2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxyacetyl]amino]-2-hydroxybenzoic acid
SMILESO=C(COc1cc(C(F)(F)F)nn1-c1ccccc1Cl)Nc1ccc(O)c(C(=O)O)c1
InChIInChI=1S/C19H13ClF3N3O5/c20-12-3-1-2-4-13(12)26-17(8-15(25-26)19(21,22)23)31-9-16(28)24-10-5-6-14(27)11(7-10)18(29)30/h1-8,27H,9H2,(H,24,28)(H,29,30)
InChIKeyPURSXZTWXQDSGD-UHFFFAOYSA-N
XLogP3.97
TPSA113.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.78
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxyacetyl]amino]-4-fluorobenzoic acid
CID 57458592
2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-(2,3-dihydro-1H-inden-5-yl)acetamide
CID 57458428
2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]acetamide
CID 57458369
2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-pyridin-3-ylacetamide
CID 57458479
2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-[4-(1,2,4-triazol-1-yl)phenyl]acetamide
CID 57458538
2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-(2,6-dimethylphenyl)acetamide
CID 57458370
2-[[2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxyacetyl]amino]-6-methylbenzoic acid
CID 57458553
CID 90149290
CID 90149290
N-(2-chloro-4-methylphenyl)-2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxyacetamide
CID 57458383
5-[[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoyl]amino]-2-hydroxybenzoic acid
CID 59631884
2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxyacetamide
CID 57470290
2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxyacetic acid;methyl acetate
CID 159209652

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxyacetyl]amino]-2-hydroxybenzoic acid?
The IUPAC name of 5-[[2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxyacetyl]amino]-2-hydroxybenzoic acid (CID 59240271) is 5-[[2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxyacetyl]amino]-2-hydroxybenzoic acid.
What is the SMILES notation for 5-[[2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxyacetyl]amino]-2-hydroxybenzoic acid?
The canonical SMILES for 5-[[2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxyacetyl]amino]-2-hydroxybenzoic acid is O=C(COc1cc(C(F)(F)F)nn1-c1ccccc1Cl)Nc1ccc(O)c(C(=O)O)c1.
What is the InChIKey of 5-[[2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxyacetyl]amino]-2-hydroxybenzoic acid?
The InChIKey is PURSXZTWXQDSGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClF3N3O5/c20-12-3-1-2-4-13(12)26-17(8-15(25-26)19(21,22)23)31-9-16(28)24-10-5-6-14(27)11(7-10)18(29)30/h1-8,27H,9H2,(H,24,28)(H,29,30).
What are the key properties of 5-[[2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxyacetyl]amino]-2-hydroxybenzoic acid?
5-[[2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxyacetyl]amino]-2-hydroxybenzoic acid has a molecular weight of 455.78 g/mol, XLogP of 3.97, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxyacetyl]amino]-2-hydroxybenzoic acid is sourced from PubChem (CID 59240271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).