2-[[2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxyacetyl]amino]-6-methylbenzoic acid

C20H15ClF3N3O4 — CID 57458553

IUPAC2-[[2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxyacetyl]amino]-6-methylbenzoic acid
SMILESCc1cccc(NC(=O)COc2cc(C(F)(F)F)nn2-c2ccccc2Cl)c1C(=O)O
InChIInChI=1S/C20H15ClF3N3O4/c1-11-5-4-7-13(18(11)19(29)30)25-16(28)10-31-17-9-15(20(22,23)24)26-27(17)14-8-3-2-6-12(14)21/h2-9H,10H2,1H3,(H,25,28)(H,29,30)
InChIKeyMPOWRPUARWKNDU-UHFFFAOYSA-N
MW453.80 g/mol
LogP4.57
Rot. Bonds6

About 2-[[2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxyacetyl]amino]-6-methylbenzoic acid

2-[[2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxyacetyl]amino]-6-methylbenzoic acid (PubChem CID 57458553) has the molecular formula C20H15ClF3N3O4 and a molecular weight of 453.80 g/mol. Its IUPAC name is 2-[[2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxyacetyl]amino]-6-methylbenzoic acid.

Molecular Properties

Compound Name2-[[2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxyacetyl]amino]-6-methylbenzoic acid
PubChem CID57458553
Molecular FormulaC20H15ClF3N3O4
Molecular Weight453.80 g/mol
Exact Mass453.07
IUPAC Name2-[[2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxyacetyl]amino]-6-methylbenzoic acid
SMILESCc1cccc(NC(=O)COc2cc(C(F)(F)F)nn2-c2ccccc2Cl)c1C(=O)O
InChIInChI=1S/C20H15ClF3N3O4/c1-11-5-4-7-13(18(11)19(29)30)25-16(28)10-31-17-9-15(20(22,23)24)26-27(17)14-8-3-2-6-12(14)21/h2-9H,10H2,1H3,(H,25,28)(H,29,30)
InChIKeyMPOWRPUARWKNDU-UHFFFAOYSA-N
XLogP4.57
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.80
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-(2,6-dimethylphenyl)acetamide
CID 57458370
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-(5-methoxy-2-methylphenyl)acetamide
CID 57458246
2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-quinolin-5-ylacetamide
CID 57458469
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-[1-(2,6-dimethylphenoxy)propan-2-yl]acetamide
CID 57458293
5-[[2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxyacetyl]amino]-2-hydroxybenzoic acid
CID 59240271
methyl (2S)-2-[[2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxyacetyl]amino]-2-phenylacetate
CID 57458466
2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxyacetic acid;methyl acetate
CID 159209652
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-[2-(2,4-dimethylphenyl)ethyl]acetamide
CID 67337764
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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxyacetyl]amino]-6-methylbenzoic acid?
The IUPAC name of 2-[[2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxyacetyl]amino]-6-methylbenzoic acid (CID 57458553) is 2-[[2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxyacetyl]amino]-6-methylbenzoic acid.
What is the SMILES notation for 2-[[2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxyacetyl]amino]-6-methylbenzoic acid?
The canonical SMILES for 2-[[2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxyacetyl]amino]-6-methylbenzoic acid is Cc1cccc(NC(=O)COc2cc(C(F)(F)F)nn2-c2ccccc2Cl)c1C(=O)O.
What is the InChIKey of 2-[[2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxyacetyl]amino]-6-methylbenzoic acid?
The InChIKey is MPOWRPUARWKNDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClF3N3O4/c1-11-5-4-7-13(18(11)19(29)30)25-16(28)10-31-17-9-15(20(22,23)24)26-27(17)14-8-3-2-6-12(14)21/h2-9H,10H2,1H3,(H,25,28)(H,29,30).
What are the key properties of 2-[[2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxyacetyl]amino]-6-methylbenzoic acid?
2-[[2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxyacetyl]amino]-6-methylbenzoic acid has a molecular weight of 453.80 g/mol, XLogP of 4.57, 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]-6-methylbenzoic acid is sourced from PubChem (CID 57458553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).