1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazole-4-sulfonamide

C8H12F3N3O3S — CID 81341139

IUPAC1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazole-4-sulfonamide
SMILESNS(=O)(=O)c1cnn(CCCOCC(F)(F)F)c1
InChIInChI=1S/C8H12F3N3O3S/c9-8(10,11)6-17-3-1-2-14-5-7(4-13-14)18(12,15)16/h4-5H,1-3,6H2,(H2,12,15,16)
InChIKeyHOUNDLAOQKSYDK-UHFFFAOYSA-N
MW287.26 g/mol
LogP0.50
Rot. Bonds6

About 1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazole-4-sulfonamide

1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazole-4-sulfonamide (PubChem CID 81341139) has the molecular formula C8H12F3N3O3S and a molecular weight of 287.26 g/mol. Its IUPAC name is 1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazole-4-sulfonamide.

Molecular Properties

Compound Name1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazole-4-sulfonamide
PubChem CID81341139
Molecular FormulaC8H12F3N3O3S
Molecular Weight287.26 g/mol
Exact Mass287.06
IUPAC Name1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazole-4-sulfonamide
SMILESNS(=O)(=O)c1cnn(CCCOCC(F)(F)F)c1
InChIInChI=1S/C8H12F3N3O3S/c9-8(10,11)6-17-3-1-2-14-5-7(4-13-14)18(12,15)16/h4-5H,1-3,6H2,(H2,12,15,16)
InChIKeyHOUNDLAOQKSYDK-UHFFFAOYSA-N
XLogP0.50
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.26
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazole-4-sulfonamide?
The IUPAC name of 1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazole-4-sulfonamide (CID 81341139) is 1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazole-4-sulfonamide.
What is the SMILES notation for 1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazole-4-sulfonamide?
The canonical SMILES for 1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazole-4-sulfonamide is NS(=O)(=O)c1cnn(CCCOCC(F)(F)F)c1.
What is the InChIKey of 1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazole-4-sulfonamide?
The InChIKey is HOUNDLAOQKSYDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3N3O3S/c9-8(10,11)6-17-3-1-2-14-5-7(4-13-14)18(12,15)16/h4-5H,1-3,6H2,(H2,12,15,16).
What are the key properties of 1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazole-4-sulfonamide?
1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazole-4-sulfonamide has a molecular weight of 287.26 g/mol, XLogP of 0.50, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazole-4-sulfonamide is sourced from PubChem (CID 81341139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).