[2-(3,4-difluorophenyl)-2-oxoethyl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylacetate

C21H18F2N2O3S — CID 8944708

IUPAC[2-(3,4-difluorophenyl)-2-oxoethyl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylacetate
SMILESCc1nn(-c2ccccc2)c(C)c1SCC(=O)OCC(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C21H18F2N2O3S/c1-13-21(14(2)25(24-13)16-6-4-3-5-7-16)29-12-20(27)28-11-19(26)15-8-9-17(22)18(23)10-15/h3-10H,11-12H2,1-2H3
InChIKeyDGCMYPXDKCECJU-UHFFFAOYSA-N
MW416.45 g/mol
LogP4.29
Rot. Bonds7

About [2-(3,4-difluorophenyl)-2-oxoethyl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylacetate

[2-(3,4-difluorophenyl)-2-oxoethyl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylacetate (PubChem CID 8944708) has the molecular formula C21H18F2N2O3S and a molecular weight of 416.45 g/mol. Its IUPAC name is [2-(3,4-difluorophenyl)-2-oxoethyl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylacetate.

Molecular Properties

Compound Name[2-(3,4-difluorophenyl)-2-oxoethyl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylacetate
PubChem CID8944708
Molecular FormulaC21H18F2N2O3S
Molecular Weight416.45 g/mol
Exact Mass416.10
IUPAC Name[2-(3,4-difluorophenyl)-2-oxoethyl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylacetate
SMILESCc1nn(-c2ccccc2)c(C)c1SCC(=O)OCC(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C21H18F2N2O3S/c1-13-21(14(2)25(24-13)16-6-4-3-5-7-16)29-12-20(27)28-11-19(26)15-8-9-17(22)18(23)10-15/h3-10H,11-12H2,1-2H3
InChIKeyDGCMYPXDKCECJU-UHFFFAOYSA-N
XLogP4.29
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.45
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(3,4-difluorophenyl)-2-oxoethyl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylacetate?
The IUPAC name of [2-(3,4-difluorophenyl)-2-oxoethyl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylacetate (CID 8944708) is [2-(3,4-difluorophenyl)-2-oxoethyl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylacetate.
What is the SMILES notation for [2-(3,4-difluorophenyl)-2-oxoethyl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylacetate?
The canonical SMILES for [2-(3,4-difluorophenyl)-2-oxoethyl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylacetate is Cc1nn(-c2ccccc2)c(C)c1SCC(=O)OCC(=O)c1ccc(F)c(F)c1.
What is the InChIKey of [2-(3,4-difluorophenyl)-2-oxoethyl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylacetate?
The InChIKey is DGCMYPXDKCECJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N2O3S/c1-13-21(14(2)25(24-13)16-6-4-3-5-7-16)29-12-20(27)28-11-19(26)15-8-9-17(22)18(23)10-15/h3-10H,11-12H2,1-2H3.
What are the key properties of [2-(3,4-difluorophenyl)-2-oxoethyl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylacetate?
[2-(3,4-difluorophenyl)-2-oxoethyl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylacetate has a molecular weight of 416.45 g/mol, XLogP of 4.29, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-difluorophenyl)-2-oxoethyl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylacetate is sourced from PubChem (CID 8944708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).