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

C9H15F3N4O3S — CID 63824963

IUPAC3-amino-1-ethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-4-sulfonamide
SMILESCCn1cc(S(=O)(=O)NCCOCC(F)(F)F)c(N)n1
InChIInChI=1S/C9H15F3N4O3S/c1-2-16-5-7(8(13)15-16)20(17,18)14-3-4-19-6-9(10,11)12/h5,14H,2-4,6H2,1H3,(H2,13,15)
InChIKeyAFYULPLNVASTGU-UHFFFAOYSA-N
MW316.31 g/mol
LogP0.34
Rot. Bonds7

About 3-amino-1-ethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-4-sulfonamide

3-amino-1-ethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-4-sulfonamide (PubChem CID 63824963) has the molecular formula C9H15F3N4O3S and a molecular weight of 316.31 g/mol. Its IUPAC name is 3-amino-1-ethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-4-sulfonamide.

Molecular Properties

Compound Name3-amino-1-ethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-4-sulfonamide
PubChem CID63824963
Molecular FormulaC9H15F3N4O3S
Molecular Weight316.31 g/mol
Exact Mass316.08
IUPAC Name3-amino-1-ethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-4-sulfonamide
SMILESCCn1cc(S(=O)(=O)NCCOCC(F)(F)F)c(N)n1
InChIInChI=1S/C9H15F3N4O3S/c1-2-16-5-7(8(13)15-16)20(17,18)14-3-4-19-6-9(10,11)12/h5,14H,2-4,6H2,1H3,(H2,13,15)
InChIKeyAFYULPLNVASTGU-UHFFFAOYSA-N
XLogP0.34
TPSA99.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 3-amino-1-ethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-4-sulfonamide?
The IUPAC name of 3-amino-1-ethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-4-sulfonamide (CID 63824963) is 3-amino-1-ethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-4-sulfonamide.
What is the SMILES notation for 3-amino-1-ethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-4-sulfonamide?
The canonical SMILES for 3-amino-1-ethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-4-sulfonamide is CCn1cc(S(=O)(=O)NCCOCC(F)(F)F)c(N)n1.
What is the InChIKey of 3-amino-1-ethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-4-sulfonamide?
The InChIKey is AFYULPLNVASTGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N4O3S/c1-2-16-5-7(8(13)15-16)20(17,18)14-3-4-19-6-9(10,11)12/h5,14H,2-4,6H2,1H3,(H2,13,15).
What are the key properties of 3-amino-1-ethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-4-sulfonamide?
3-amino-1-ethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-4-sulfonamide has a molecular weight of 316.31 g/mol, XLogP of 0.34, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-ethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-4-sulfonamide is sourced from PubChem (CID 63824963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).