methyl 2-[1,3-dimethyl-4-[4-(trifluoromethyl)phenyl]sulfanylpyrazol-5-yl]oxyacetate

C15H15F3N2O3S — CID 139672325

IUPACmethyl 2-[1,3-dimethyl-4-[4-(trifluoromethyl)phenyl]sulfanylpyrazol-5-yl]oxyacetate
SMILESCOC(=O)COc1c(Sc2ccc(C(F)(F)F)cc2)c(C)nn1C
InChIInChI=1S/C15H15F3N2O3S/c1-9-13(14(20(2)19-9)23-8-12(21)22-3)24-11-6-4-10(5-7-11)15(16,17)18/h4-7H,8H2,1-3H3
InChIKeyQBWHNQWESPMYHA-UHFFFAOYSA-N
MW360.36 g/mol
LogP3.45
Rot. Bonds5

About methyl 2-[1,3-dimethyl-4-[4-(trifluoromethyl)phenyl]sulfanylpyrazol-5-yl]oxyacetate

methyl 2-[1,3-dimethyl-4-[4-(trifluoromethyl)phenyl]sulfanylpyrazol-5-yl]oxyacetate (PubChem CID 139672325) has the molecular formula C15H15F3N2O3S and a molecular weight of 360.36 g/mol. Its IUPAC name is methyl 2-[1,3-dimethyl-4-[4-(trifluoromethyl)phenyl]sulfanylpyrazol-5-yl]oxyacetate.

Molecular Properties

Compound Namemethyl 2-[1,3-dimethyl-4-[4-(trifluoromethyl)phenyl]sulfanylpyrazol-5-yl]oxyacetate
PubChem CID139672325
Molecular FormulaC15H15F3N2O3S
Molecular Weight360.36 g/mol
Exact Mass360.08
IUPAC Namemethyl 2-[1,3-dimethyl-4-[4-(trifluoromethyl)phenyl]sulfanylpyrazol-5-yl]oxyacetate
SMILESCOC(=O)COc1c(Sc2ccc(C(F)(F)F)cc2)c(C)nn1C
InChIInChI=1S/C15H15F3N2O3S/c1-9-13(14(20(2)19-9)23-8-12(21)22-3)24-11-6-4-10(5-7-11)15(16,17)18/h4-7H,8H2,1-3H3
InChIKeyQBWHNQWESPMYHA-UHFFFAOYSA-N
XLogP3.45
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.36
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[4-(3,4-dichlorophenyl)sulfanyl-1,3-dimethylpyrazol-5-yl]oxyacetate
CID 139672332
methyl 2-[4-(2,6-dichlorophenyl)sulfanyl-1,3-dimethylpyrazol-5-yl]oxyacetate
CID 139672341
methyl 2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetate
CID 11259888
2-[1,3-dimethyl-4-[2-(methylsulfonylmethyl)-4-(trifluoromethyl)benzoyl]pyrazol-5-yl]oxy-1-[4-(trifluoromethyl)phenyl]ethanone
CID 58764946
methyl 2-[4-(trifluoromethylsulfanyl)phenoxy]acetate
CID 2800845
[1-tert-butyl-4-(4-chlorophenyl)sulfanyl-3-methylpyrazol-5-yl] 2-naphthalen-2-yloxyacetate
CID 4138630
methyl 2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]acetate
CID 139703755
[3-methyl-4-(4-methylphenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-methoxyacetate
CID 2153747
methyl 3-[1-methyl-5-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-3-yl]propanoate
CID 167062787
[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]sulfanylphenyl]-methoxy-oxoazanium
CID 129016306
methyl 2-[3,5-dimethyl-1-[[4-[[4-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]methyl]pyrazol-4-yl]acetate;4-(trifluoromethyl)benzenethiol
CID 162160312
ethyl 1,3-dimethyl-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyrazolo[3,4-b]pyridine-5-carboxylate
CID 2821417

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1,3-dimethyl-4-[4-(trifluoromethyl)phenyl]sulfanylpyrazol-5-yl]oxyacetate?
The IUPAC name of methyl 2-[1,3-dimethyl-4-[4-(trifluoromethyl)phenyl]sulfanylpyrazol-5-yl]oxyacetate (CID 139672325) is methyl 2-[1,3-dimethyl-4-[4-(trifluoromethyl)phenyl]sulfanylpyrazol-5-yl]oxyacetate.
What is the SMILES notation for methyl 2-[1,3-dimethyl-4-[4-(trifluoromethyl)phenyl]sulfanylpyrazol-5-yl]oxyacetate?
The canonical SMILES for methyl 2-[1,3-dimethyl-4-[4-(trifluoromethyl)phenyl]sulfanylpyrazol-5-yl]oxyacetate is COC(=O)COc1c(Sc2ccc(C(F)(F)F)cc2)c(C)nn1C.
What is the InChIKey of methyl 2-[1,3-dimethyl-4-[4-(trifluoromethyl)phenyl]sulfanylpyrazol-5-yl]oxyacetate?
The InChIKey is QBWHNQWESPMYHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N2O3S/c1-9-13(14(20(2)19-9)23-8-12(21)22-3)24-11-6-4-10(5-7-11)15(16,17)18/h4-7H,8H2,1-3H3.
What are the key properties of methyl 2-[1,3-dimethyl-4-[4-(trifluoromethyl)phenyl]sulfanylpyrazol-5-yl]oxyacetate?
methyl 2-[1,3-dimethyl-4-[4-(trifluoromethyl)phenyl]sulfanylpyrazol-5-yl]oxyacetate has a molecular weight of 360.36 g/mol, XLogP of 3.45, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1,3-dimethyl-4-[4-(trifluoromethyl)phenyl]sulfanylpyrazol-5-yl]oxyacetate is sourced from PubChem (CID 139672325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).