[2-(4-methylsulfanylphenyl)-2-oxoethyl] 2-[3-(trifluoromethyl)pyrazol-1-yl]acetate

C15H13F3N2O3S — CID 55312466

IUPAC[2-(4-methylsulfanylphenyl)-2-oxoethyl] 2-[3-(trifluoromethyl)pyrazol-1-yl]acetate
SMILESCSc1ccc(C(=O)COC(=O)Cn2ccc(C(F)(F)F)n2)cc1
InChIInChI=1S/C15H13F3N2O3S/c1-24-11-4-2-10(3-5-11)12(21)9-23-14(22)8-20-7-6-13(19-20)15(16,17)18/h2-7H,8-9H2,1H3
InChIKeyWRQSIMAFZNLCSW-UHFFFAOYSA-N
MW358.34 g/mol
LogP3.05
Rot. Bonds6

About [2-(4-methylsulfanylphenyl)-2-oxoethyl] 2-[3-(trifluoromethyl)pyrazol-1-yl]acetate

[2-(4-methylsulfanylphenyl)-2-oxoethyl] 2-[3-(trifluoromethyl)pyrazol-1-yl]acetate (PubChem CID 55312466) has the molecular formula C15H13F3N2O3S and a molecular weight of 358.34 g/mol. Its IUPAC name is [2-(4-methylsulfanylphenyl)-2-oxoethyl] 2-[3-(trifluoromethyl)pyrazol-1-yl]acetate.

Molecular Properties

Compound Name[2-(4-methylsulfanylphenyl)-2-oxoethyl] 2-[3-(trifluoromethyl)pyrazol-1-yl]acetate
PubChem CID55312466
Molecular FormulaC15H13F3N2O3S
Molecular Weight358.34 g/mol
Exact Mass358.06
IUPAC Name[2-(4-methylsulfanylphenyl)-2-oxoethyl] 2-[3-(trifluoromethyl)pyrazol-1-yl]acetate
SMILESCSc1ccc(C(=O)COC(=O)Cn2ccc(C(F)(F)F)n2)cc1
InChIInChI=1S/C15H13F3N2O3S/c1-24-11-4-2-10(3-5-11)12(21)9-23-14(22)8-20-7-6-13(19-20)15(16,17)18/h2-7H,8-9H2,1H3
InChIKeyWRQSIMAFZNLCSW-UHFFFAOYSA-N
XLogP3.05
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.34
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(4-methylsulfanylphenyl)-2-oxoethyl] 2-[3-(trifluoromethyl)pyrazol-1-yl]acetate?
The IUPAC name of [2-(4-methylsulfanylphenyl)-2-oxoethyl] 2-[3-(trifluoromethyl)pyrazol-1-yl]acetate (CID 55312466) is [2-(4-methylsulfanylphenyl)-2-oxoethyl] 2-[3-(trifluoromethyl)pyrazol-1-yl]acetate.
What is the SMILES notation for [2-(4-methylsulfanylphenyl)-2-oxoethyl] 2-[3-(trifluoromethyl)pyrazol-1-yl]acetate?
The canonical SMILES for [2-(4-methylsulfanylphenyl)-2-oxoethyl] 2-[3-(trifluoromethyl)pyrazol-1-yl]acetate is CSc1ccc(C(=O)COC(=O)Cn2ccc(C(F)(F)F)n2)cc1.
What is the InChIKey of [2-(4-methylsulfanylphenyl)-2-oxoethyl] 2-[3-(trifluoromethyl)pyrazol-1-yl]acetate?
The InChIKey is WRQSIMAFZNLCSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N2O3S/c1-24-11-4-2-10(3-5-11)12(21)9-23-14(22)8-20-7-6-13(19-20)15(16,17)18/h2-7H,8-9H2,1H3.
What are the key properties of [2-(4-methylsulfanylphenyl)-2-oxoethyl] 2-[3-(trifluoromethyl)pyrazol-1-yl]acetate?
[2-(4-methylsulfanylphenyl)-2-oxoethyl] 2-[3-(trifluoromethyl)pyrazol-1-yl]acetate has a molecular weight of 358.34 g/mol, XLogP of 3.05, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylsulfanylphenyl)-2-oxoethyl] 2-[3-(trifluoromethyl)pyrazol-1-yl]acetate is sourced from PubChem (CID 55312466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).