2-[[2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxyacetyl]amino]-4-fluorobenzoic acid

C19H12ClF4N3O4 — CID 57458592

IUPAC2-[[2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxyacetyl]amino]-4-fluorobenzoic acid
SMILESO=C(COc1cc(C(F)(F)F)nn1-c1ccccc1Cl)Nc1cc(F)ccc1C(=O)O
InChIInChI=1S/C19H12ClF4N3O4/c20-12-3-1-2-4-14(12)27-17(8-15(26-27)19(22,23)24)31-9-16(28)25-13-7-10(21)5-6-11(13)18(29)30/h1-8H,9H2,(H,25,28)(H,29,30)
InChIKeyPGWXDCKXYWBQDY-UHFFFAOYSA-N
MW457.77 g/mol
LogP4.40
Rot. Bonds6

About 2-[[2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxyacetyl]amino]-4-fluorobenzoic acid

2-[[2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxyacetyl]amino]-4-fluorobenzoic acid (PubChem CID 57458592) has the molecular formula C19H12ClF4N3O4 and a molecular weight of 457.77 g/mol. Its IUPAC name is 2-[[2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxyacetyl]amino]-4-fluorobenzoic acid.

Molecular Properties

Compound Name2-[[2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxyacetyl]amino]-4-fluorobenzoic acid
PubChem CID57458592
Molecular FormulaC19H12ClF4N3O4
Molecular Weight457.77 g/mol
Exact Mass457.05
IUPAC Name2-[[2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxyacetyl]amino]-4-fluorobenzoic acid
SMILESO=C(COc1cc(C(F)(F)F)nn1-c1ccccc1Cl)Nc1cc(F)ccc1C(=O)O
InChIInChI=1S/C19H12ClF4N3O4/c20-12-3-1-2-4-14(12)27-17(8-15(26-27)19(22,23)24)31-9-16(28)25-13-7-10(21)5-6-11(13)18(29)30/h1-8H,9H2,(H,25,28)(H,29,30)
InChIKeyPGWXDCKXYWBQDY-UHFFFAOYSA-N
XLogP4.40
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.77
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-[[2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxyacetyl]amino]-2-hydroxybenzoic acid
CID 59240271
2-[[2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxyacetyl]amino]-6-methylbenzoic acid
CID 57458553
N-(2-chloro-4-methylphenyl)-2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxyacetamide
CID 57458383
2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-quinolin-5-ylacetamide
CID 57458469
CID 90149290
CID 90149290
2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-(2,6-dimethylphenyl)acetamide
CID 57458370
2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-(5-methoxy-2-methylphenyl)acetamide
CID 57458246
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-[1-(4-fluorophenyl)-2-methylpropan-2-yl]acetamide
CID 59240093
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
3-[4-[[2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxyacetyl]amino]-3-pyridinyl]prop-2-enoic acid
CID 67337188
2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxyacetamide
CID 57470290

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxyacetyl]amino]-4-fluorobenzoic acid?
The IUPAC name of 2-[[2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxyacetyl]amino]-4-fluorobenzoic acid (CID 57458592) is 2-[[2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxyacetyl]amino]-4-fluorobenzoic acid.
What is the SMILES notation for 2-[[2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxyacetyl]amino]-4-fluorobenzoic acid?
The canonical SMILES for 2-[[2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxyacetyl]amino]-4-fluorobenzoic acid is O=C(COc1cc(C(F)(F)F)nn1-c1ccccc1Cl)Nc1cc(F)ccc1C(=O)O.
What is the InChIKey of 2-[[2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxyacetyl]amino]-4-fluorobenzoic acid?
The InChIKey is PGWXDCKXYWBQDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClF4N3O4/c20-12-3-1-2-4-14(12)27-17(8-15(26-27)19(22,23)24)31-9-16(28)25-13-7-10(21)5-6-11(13)18(29)30/h1-8H,9H2,(H,25,28)(H,29,30).
What are the key properties of 2-[[2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxyacetyl]amino]-4-fluorobenzoic acid?
2-[[2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxyacetyl]amino]-4-fluorobenzoic acid has a molecular weight of 457.77 g/mol, XLogP of 4.40, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxyacetyl]amino]-4-fluorobenzoic acid is sourced from PubChem (CID 57458592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).