N-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrazole-4-sulfonamide

C7H10F3N3O3S — CID 61354854

IUPACN-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrazole-4-sulfonamide
SMILESO=S(=O)(NCCOCC(F)(F)F)c1cn[nH]c1
InChIInChI=1S/C7H10F3N3O3S/c8-7(9,10)5-16-2-1-13-17(14,15)6-3-11-12-4-6/h3-4,13H,1-2,5H2,(H,11,12)
InChIKeyKFZVMVXBFGIRTJ-UHFFFAOYSA-N
MW273.24 g/mol
LogP0.27
Rot. Bonds6

About N-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrazole-4-sulfonamide

N-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrazole-4-sulfonamide (PubChem CID 61354854) has the molecular formula C7H10F3N3O3S and a molecular weight of 273.24 g/mol. Its IUPAC name is N-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrazole-4-sulfonamide
PubChem CID61354854
Molecular FormulaC7H10F3N3O3S
Molecular Weight273.24 g/mol
Exact Mass273.04
IUPAC NameN-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrazole-4-sulfonamide
SMILESO=S(=O)(NCCOCC(F)(F)F)c1cn[nH]c1
InChIInChI=1S/C7H10F3N3O3S/c8-7(9,10)5-16-2-1-13-17(14,15)6-3-11-12-4-6/h3-4,13H,1-2,5H2,(H,11,12)
InChIKeyKFZVMVXBFGIRTJ-UHFFFAOYSA-N
XLogP0.27
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.24
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrazole-4-sulfonamide?
The IUPAC name of N-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrazole-4-sulfonamide (CID 61354854) is N-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrazole-4-sulfonamide.
What is the SMILES notation for N-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrazole-4-sulfonamide?
The canonical SMILES for N-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrazole-4-sulfonamide is O=S(=O)(NCCOCC(F)(F)F)c1cn[nH]c1.
What is the InChIKey of N-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrazole-4-sulfonamide?
The InChIKey is KFZVMVXBFGIRTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F3N3O3S/c8-7(9,10)5-16-2-1-13-17(14,15)6-3-11-12-4-6/h3-4,13H,1-2,5H2,(H,11,12).
What are the key properties of N-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrazole-4-sulfonamide?
N-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrazole-4-sulfonamide has a molecular weight of 273.24 g/mol, XLogP of 0.27, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrazole-4-sulfonamide is sourced from PubChem (CID 61354854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).