2-[1-[5-(difluoromethoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]ethylsulfonyl]-1-oxidopyridin-1-ium

C13H12F5N3O4S — CID 68775631

IUPAC2-[1-[5-(difluoromethoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]ethylsulfonyl]-1-oxidopyridin-1-ium
SMILESCC(c1c(C(F)(F)F)nn(C)c1OC(F)F)S(=O)(=O)c1cccc[n+]1[O-]
InChIInChI=1S/C13H12F5N3O4S/c1-7(26(23,24)8-5-3-4-6-21(8)22)9-10(13(16,17)18)19-20(2)11(9)25-12(14)15/h3-7,12H,1-2H3
InChIKeyZVWQHLJGLFQPLF-UHFFFAOYSA-N
MW401.31 g/mol
LogP2.21
Rot. Bonds5

About 2-[1-[5-(difluoromethoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]ethylsulfonyl]-1-oxidopyridin-1-ium

2-[1-[5-(difluoromethoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]ethylsulfonyl]-1-oxidopyridin-1-ium (PubChem CID 68775631) has the molecular formula C13H12F5N3O4S and a molecular weight of 401.31 g/mol. Its IUPAC name is 2-[1-[5-(difluoromethoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]ethylsulfonyl]-1-oxidopyridin-1-ium.

Molecular Properties

Compound Name2-[1-[5-(difluoromethoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]ethylsulfonyl]-1-oxidopyridin-1-ium
PubChem CID68775631
Molecular FormulaC13H12F5N3O4S
Molecular Weight401.31 g/mol
Exact Mass401.05
IUPAC Name2-[1-[5-(difluoromethoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]ethylsulfonyl]-1-oxidopyridin-1-ium
SMILESCC(c1c(C(F)(F)F)nn(C)c1OC(F)F)S(=O)(=O)c1cccc[n+]1[O-]
InChIInChI=1S/C13H12F5N3O4S/c1-7(26(23,24)8-5-3-4-6-21(8)22)9-10(13(16,17)18)19-20(2)11(9)25-12(14)15/h3-7,12H,1-2H3
InChIKeyZVWQHLJGLFQPLF-UHFFFAOYSA-N
XLogP2.21
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.31
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[5-(difluoromethoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]ethylsulfonyl]-1-oxidopyridin-1-ium?
The IUPAC name of 2-[1-[5-(difluoromethoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]ethylsulfonyl]-1-oxidopyridin-1-ium (CID 68775631) is 2-[1-[5-(difluoromethoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]ethylsulfonyl]-1-oxidopyridin-1-ium.
What is the SMILES notation for 2-[1-[5-(difluoromethoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]ethylsulfonyl]-1-oxidopyridin-1-ium?
The canonical SMILES for 2-[1-[5-(difluoromethoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]ethylsulfonyl]-1-oxidopyridin-1-ium is CC(c1c(C(F)(F)F)nn(C)c1OC(F)F)S(=O)(=O)c1cccc[n+]1[O-].
What is the InChIKey of 2-[1-[5-(difluoromethoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]ethylsulfonyl]-1-oxidopyridin-1-ium?
The InChIKey is ZVWQHLJGLFQPLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F5N3O4S/c1-7(26(23,24)8-5-3-4-6-21(8)22)9-10(13(16,17)18)19-20(2)11(9)25-12(14)15/h3-7,12H,1-2H3.
What are the key properties of 2-[1-[5-(difluoromethoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]ethylsulfonyl]-1-oxidopyridin-1-ium?
2-[1-[5-(difluoromethoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]ethylsulfonyl]-1-oxidopyridin-1-ium has a molecular weight of 401.31 g/mol, XLogP of 2.21, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[5-(difluoromethoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]ethylsulfonyl]-1-oxidopyridin-1-ium is sourced from PubChem (CID 68775631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).