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

C21H19FN2O3S — CID 8677098

IUPAC[2-(3-fluorophenyl)-2-oxoethyl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylacetate
SMILESCc1nn(-c2ccccc2)c(C)c1SCC(=O)OCC(=O)c1cccc(F)c1
InChIInChI=1S/C21H19FN2O3S/c1-14-21(15(2)24(23-14)18-9-4-3-5-10-18)28-13-20(26)27-12-19(25)16-7-6-8-17(22)11-16/h3-11H,12-13H2,1-2H3
InChIKeyHWVHLHPMOPPCNH-UHFFFAOYSA-N
MW398.46 g/mol
LogP4.15
Rot. Bonds7

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

[2-(3-fluorophenyl)-2-oxoethyl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylacetate (PubChem CID 8677098) has the molecular formula C21H19FN2O3S and a molecular weight of 398.46 g/mol. Its IUPAC name is [2-(3-fluorophenyl)-2-oxoethyl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylacetate.

Molecular Properties

Compound Name[2-(3-fluorophenyl)-2-oxoethyl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylacetate
PubChem CID8677098
Molecular FormulaC21H19FN2O3S
Molecular Weight398.46 g/mol
Exact Mass398.11
IUPAC Name[2-(3-fluorophenyl)-2-oxoethyl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylacetate
SMILESCc1nn(-c2ccccc2)c(C)c1SCC(=O)OCC(=O)c1cccc(F)c1
InChIInChI=1S/C21H19FN2O3S/c1-14-21(15(2)24(23-14)18-9-4-3-5-10-18)28-13-20(26)27-12-19(25)16-7-6-8-17(22)11-16/h3-11H,12-13H2,1-2H3
InChIKeyHWVHLHPMOPPCNH-UHFFFAOYSA-N
XLogP4.15
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(3-fluorophenyl)-2-oxoethyl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylacetate?
The IUPAC name of [2-(3-fluorophenyl)-2-oxoethyl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylacetate (CID 8677098) is [2-(3-fluorophenyl)-2-oxoethyl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylacetate.
What is the SMILES notation for [2-(3-fluorophenyl)-2-oxoethyl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylacetate?
The canonical SMILES for [2-(3-fluorophenyl)-2-oxoethyl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylacetate is Cc1nn(-c2ccccc2)c(C)c1SCC(=O)OCC(=O)c1cccc(F)c1.
What is the InChIKey of [2-(3-fluorophenyl)-2-oxoethyl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylacetate?
The InChIKey is HWVHLHPMOPPCNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN2O3S/c1-14-21(15(2)24(23-14)18-9-4-3-5-10-18)28-13-20(26)27-12-19(25)16-7-6-8-17(22)11-16/h3-11H,12-13H2,1-2H3.
What are the key properties of [2-(3-fluorophenyl)-2-oxoethyl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylacetate?
[2-(3-fluorophenyl)-2-oxoethyl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylacetate has a molecular weight of 398.46 g/mol, XLogP of 4.15, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-fluorophenyl)-2-oxoethyl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylacetate is sourced from PubChem (CID 8677098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).