[2-(4-methylsulfanylphenyl)-2-oxoethyl] 3-(3,5-dimethylpyrazol-1-yl)propanoate

C17H20N2O3S — CID 55505178

IUPAC[2-(4-methylsulfanylphenyl)-2-oxoethyl] 3-(3,5-dimethylpyrazol-1-yl)propanoate
SMILESCSc1ccc(C(=O)COC(=O)CCn2nc(C)cc2C)cc1
InChIInChI=1S/C17H20N2O3S/c1-12-10-13(2)19(18-12)9-8-17(21)22-11-16(20)14-4-6-15(23-3)7-5-14/h4-7,10H,8-9,11H2,1-3H3
InChIKeyUVQNDXUYLVMREK-UHFFFAOYSA-N
MW332.43 g/mol
LogP3.04
Rot. Bonds7

About [2-(4-methylsulfanylphenyl)-2-oxoethyl] 3-(3,5-dimethylpyrazol-1-yl)propanoate

[2-(4-methylsulfanylphenyl)-2-oxoethyl] 3-(3,5-dimethylpyrazol-1-yl)propanoate (PubChem CID 55505178) has the molecular formula C17H20N2O3S and a molecular weight of 332.43 g/mol. Its IUPAC name is [2-(4-methylsulfanylphenyl)-2-oxoethyl] 3-(3,5-dimethylpyrazol-1-yl)propanoate.

Molecular Properties

Compound Name[2-(4-methylsulfanylphenyl)-2-oxoethyl] 3-(3,5-dimethylpyrazol-1-yl)propanoate
PubChem CID55505178
Molecular FormulaC17H20N2O3S
Molecular Weight332.43 g/mol
Exact Mass332.12
IUPAC Name[2-(4-methylsulfanylphenyl)-2-oxoethyl] 3-(3,5-dimethylpyrazol-1-yl)propanoate
SMILESCSc1ccc(C(=O)COC(=O)CCn2nc(C)cc2C)cc1
InChIInChI=1S/C17H20N2O3S/c1-12-10-13(2)19(18-12)9-8-17(21)22-11-16(20)14-4-6-15(23-3)7-5-14/h4-7,10H,8-9,11H2,1-3H3
InChIKeyUVQNDXUYLVMREK-UHFFFAOYSA-N
XLogP3.04
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(3-Fluorophenyl)-2-oxoethyl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylacetate
CID 8677098
[2-(3,4-Difluorophenyl)-2-oxoethyl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylacetate
CID 8944708
[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylacetate
CID 8944944
[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylacetate
CID 8944947
[2-(4-Methylsulfanylphenyl)-2-oxoethyl] 2-[3-(trifluoromethyl)pyrazol-1-yl]acetate
CID 55312466
[2-(4-Fluorophenyl)-2-oxoethyl] 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate
CID 55426218
[2-(2,5-Difluorophenyl)-2-oxoethyl] 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate
CID 55426343
[2-(2,5-Difluorophenyl)-2-oxoethyl] 3-(3,5-dimethylpyrazol-1-yl)propanoate
CID 55505460
[2-(4-Fluorophenyl)-2-oxoethyl] 3-(3,5-dimethylpyrazol-1-yl)propanoate
CID 55506345
2-(4-chlorophenyl)-2-oxoethyl 3-(3,5-dimethyl-1H-pyrazol-1-yl)butanoate
CID 16319372
Methyl 2-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methylsulfanylbenzoate
CID 53900569
[2-(3-Tert-butyl-1-methylpyrazol-5-yl)-2-oxoethyl] 2-methyl-2-(4-methylphenyl)sulfonylpropanoate
CID 58057143

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylsulfanylphenyl)-2-oxoethyl] 3-(3,5-dimethylpyrazol-1-yl)propanoate?
The IUPAC name of [2-(4-methylsulfanylphenyl)-2-oxoethyl] 3-(3,5-dimethylpyrazol-1-yl)propanoate (CID 55505178) is [2-(4-methylsulfanylphenyl)-2-oxoethyl] 3-(3,5-dimethylpyrazol-1-yl)propanoate.
What is the SMILES notation for [2-(4-methylsulfanylphenyl)-2-oxoethyl] 3-(3,5-dimethylpyrazol-1-yl)propanoate?
The canonical SMILES for [2-(4-methylsulfanylphenyl)-2-oxoethyl] 3-(3,5-dimethylpyrazol-1-yl)propanoate is CSc1ccc(C(=O)COC(=O)CCn2nc(C)cc2C)cc1.
What is the InChIKey of [2-(4-methylsulfanylphenyl)-2-oxoethyl] 3-(3,5-dimethylpyrazol-1-yl)propanoate?
The InChIKey is UVQNDXUYLVMREK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3S/c1-12-10-13(2)19(18-12)9-8-17(21)22-11-16(20)14-4-6-15(23-3)7-5-14/h4-7,10H,8-9,11H2,1-3H3.
What are the key properties of [2-(4-methylsulfanylphenyl)-2-oxoethyl] 3-(3,5-dimethylpyrazol-1-yl)propanoate?
[2-(4-methylsulfanylphenyl)-2-oxoethyl] 3-(3,5-dimethylpyrazol-1-yl)propanoate has a molecular weight of 332.43 g/mol, XLogP of 3.04, 7 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] 3-(3,5-dimethylpyrazol-1-yl)propanoate is sourced from PubChem (CID 55505178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).