N-[5-(2,3-difluorophenyl)-1H-pyrazol-3-yl]-2-ethylsulfonylacetamide

C13H13F2N3O3S — CID 75381080

IUPACN-[5-(2,3-difluorophenyl)-1H-pyrazol-3-yl]-2-ethylsulfonylacetamide
SMILESCCS(=O)(=O)CC(=O)Nc1cc(-c2cccc(F)c2F)[nH]n1
InChIInChI=1S/C13H13F2N3O3S/c1-2-22(20,21)7-12(19)16-11-6-10(17-18-11)8-4-3-5-9(14)13(8)15/h3-6H,2,7H2,1H3,(H2,16,17,18,19)
InChIKeyBEWXLJQHXYOENX-UHFFFAOYSA-N
MW329.33 g/mol
LogP1.73
Rot. Bonds5

About N-[5-(2,3-difluorophenyl)-1H-pyrazol-3-yl]-2-ethylsulfonylacetamide

N-[5-(2,3-difluorophenyl)-1H-pyrazol-3-yl]-2-ethylsulfonylacetamide (PubChem CID 75381080) has the molecular formula C13H13F2N3O3S and a molecular weight of 329.33 g/mol. Its IUPAC name is N-[5-(2,3-difluorophenyl)-1H-pyrazol-3-yl]-2-ethylsulfonylacetamide.

Molecular Properties

Compound NameN-[5-(2,3-difluorophenyl)-1H-pyrazol-3-yl]-2-ethylsulfonylacetamide
PubChem CID75381080
Molecular FormulaC13H13F2N3O3S
Molecular Weight329.33 g/mol
Exact Mass329.06
IUPAC NameN-[5-(2,3-difluorophenyl)-1H-pyrazol-3-yl]-2-ethylsulfonylacetamide
SMILESCCS(=O)(=O)CC(=O)Nc1cc(-c2cccc(F)c2F)[nH]n1
InChIInChI=1S/C13H13F2N3O3S/c1-2-22(20,21)7-12(19)16-11-6-10(17-18-11)8-4-3-5-9(14)13(8)15/h3-6H,2,7H2,1H3,(H2,16,17,18,19)
InChIKeyBEWXLJQHXYOENX-UHFFFAOYSA-N
XLogP1.73
TPSA91.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.33
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[5-(2,3-difluorophenyl)-1H-pyrazol-3-yl]-2-ethylsulfonylacetamide?
The IUPAC name of N-[5-(2,3-difluorophenyl)-1H-pyrazol-3-yl]-2-ethylsulfonylacetamide (CID 75381080) is N-[5-(2,3-difluorophenyl)-1H-pyrazol-3-yl]-2-ethylsulfonylacetamide.
What is the SMILES notation for N-[5-(2,3-difluorophenyl)-1H-pyrazol-3-yl]-2-ethylsulfonylacetamide?
The canonical SMILES for N-[5-(2,3-difluorophenyl)-1H-pyrazol-3-yl]-2-ethylsulfonylacetamide is CCS(=O)(=O)CC(=O)Nc1cc(-c2cccc(F)c2F)[nH]n1.
What is the InChIKey of N-[5-(2,3-difluorophenyl)-1H-pyrazol-3-yl]-2-ethylsulfonylacetamide?
The InChIKey is BEWXLJQHXYOENX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F2N3O3S/c1-2-22(20,21)7-12(19)16-11-6-10(17-18-11)8-4-3-5-9(14)13(8)15/h3-6H,2,7H2,1H3,(H2,16,17,18,19).
What are the key properties of N-[5-(2,3-difluorophenyl)-1H-pyrazol-3-yl]-2-ethylsulfonylacetamide?
N-[5-(2,3-difluorophenyl)-1H-pyrazol-3-yl]-2-ethylsulfonylacetamide has a molecular weight of 329.33 g/mol, XLogP of 1.73, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2,3-difluorophenyl)-1H-pyrazol-3-yl]-2-ethylsulfonylacetamide is sourced from PubChem (CID 75381080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).