ethyl 4-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]benzoate

C20H16ClF3N2O3 — CID 57458221

IUPACethyl 4-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]benzoate
SMILESCCOC(=O)c1ccc(OCc2cc(C(F)(F)F)nn2-c2ccccc2Cl)cc1
InChIInChI=1S/C20H16ClF3N2O3/c1-2-28-19(27)13-7-9-15(10-8-13)29-12-14-11-18(20(22,23)24)25-26(14)17-6-4-3-5-16(17)21/h3-11H,2,12H2,1H3
InChIKeyOZQYDZSACOXCAR-UHFFFAOYSA-N
MW424.81 g/mol
LogP5.30
Rot. Bonds6

About ethyl 4-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]benzoate

ethyl 4-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]benzoate (PubChem CID 57458221) has the molecular formula C20H16ClF3N2O3 and a molecular weight of 424.81 g/mol. Its IUPAC name is ethyl 4-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]benzoate.

Molecular Properties

Compound Nameethyl 4-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]benzoate
PubChem CID57458221
Molecular FormulaC20H16ClF3N2O3
Molecular Weight424.81 g/mol
Exact Mass424.08
IUPAC Nameethyl 4-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]benzoate
SMILESCCOC(=O)c1ccc(OCc2cc(C(F)(F)F)nn2-c2ccccc2Cl)cc1
InChIInChI=1S/C20H16ClF3N2O3/c1-2-28-19(27)13-7-9-15(10-8-13)29-12-14-11-18(20(22,23)24)25-26(14)17-6-4-3-5-16(17)21/h3-11H,2,12H2,1H3
InChIKeyOZQYDZSACOXCAR-UHFFFAOYSA-N
XLogP5.30
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.81
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]benzoate?
The IUPAC name of ethyl 4-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]benzoate (CID 57458221) is ethyl 4-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]benzoate.
What is the SMILES notation for ethyl 4-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]benzoate?
The canonical SMILES for ethyl 4-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]benzoate is CCOC(=O)c1ccc(OCc2cc(C(F)(F)F)nn2-c2ccccc2Cl)cc1.
What is the InChIKey of ethyl 4-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]benzoate?
The InChIKey is OZQYDZSACOXCAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClF3N2O3/c1-2-28-19(27)13-7-9-15(10-8-13)29-12-14-11-18(20(22,23)24)25-26(14)17-6-4-3-5-16(17)21/h3-11H,2,12H2,1H3.
What are the key properties of ethyl 4-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]benzoate?
ethyl 4-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]benzoate has a molecular weight of 424.81 g/mol, XLogP of 5.30, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]benzoate is sourced from PubChem (CID 57458221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).