3-amino-1,5-dimethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-4-sulfonamide

C9H15F3N4O3S — CID 105358949

IUPAC3-amino-1,5-dimethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-4-sulfonamide
SMILESCc1c(S(=O)(=O)NCCOCC(F)(F)F)c(N)nn1C
InChIInChI=1S/C9H15F3N4O3S/c1-6-7(8(13)15-16(6)2)20(17,18)14-3-4-19-5-9(10,11)12/h14H,3-5H2,1-2H3,(H2,13,15)
InChIKeyIQNCPRQWDSYFOG-UHFFFAOYSA-N
MW316.31 g/mol
LogP0.17
Rot. Bonds6

About 3-amino-1,5-dimethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-4-sulfonamide

3-amino-1,5-dimethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-4-sulfonamide (PubChem CID 105358949) has the molecular formula C9H15F3N4O3S and a molecular weight of 316.31 g/mol. Its IUPAC name is 3-amino-1,5-dimethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-4-sulfonamide.

Molecular Properties

Compound Name3-amino-1,5-dimethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-4-sulfonamide
PubChem CID105358949
Molecular FormulaC9H15F3N4O3S
Molecular Weight316.31 g/mol
Exact Mass316.08
IUPAC Name3-amino-1,5-dimethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-4-sulfonamide
SMILESCc1c(S(=O)(=O)NCCOCC(F)(F)F)c(N)nn1C
InChIInChI=1S/C9H15F3N4O3S/c1-6-7(8(13)15-16(6)2)20(17,18)14-3-4-19-5-9(10,11)12/h14H,3-5H2,1-2H3,(H2,13,15)
InChIKeyIQNCPRQWDSYFOG-UHFFFAOYSA-N
XLogP0.17
TPSA99.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 50.17
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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Related Compounds

3-amino-N,1,5-trimethyl-N-(2,2,2-trifluoroethyl)pyrazole-4-sulfonamide
CID 105358452
3-amino-N-butyl-1,5-dimethyl-N-(2,2,2-trifluoroethyl)pyrazole-4-sulfonamide
CID 105358505
3-amino-1,5-dimethyl-N-propyl-N-(2,2,2-trifluoroethyl)pyrazole-4-sulfonamide
CID 105358506
3-amino-1,5-dimethyl-N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)pyrazole-4-sulfonamide
CID 105358515
3-amino-1,5-dimethyl-N-propan-2-yl-N-(2,2,2-trifluoroethyl)pyrazole-4-sulfonamide
CID 105358547
3-amino-N-(2-hydroxyethyl)-1,5-dimethyl-N-(2,2,2-trifluoroethyl)pyrazole-4-sulfonamide
CID 105358606
3-amino-N-ethyl-1,5-dimethyl-N-(2,2,2-trifluoroethyl)pyrazole-4-sulfonamide
CID 105358766
3-amino-N-cyclopropyl-1,5-dimethyl-N-(2,2,2-trifluoroethyl)pyrazole-4-sulfonamide
CID 105358767
3-amino-1,5-dimethyl-N-(3,3,3-trifluoropropyl)pyrazole-4-sulfonamide
CID 105358902
3-amino-N,1,5-trimethyl-N-(3,3,3-trifluoropropyl)pyrazole-4-sulfonamide
CID 105359038
3-amino-N-(2,2-difluoroethyl)-1,5-dimethylpyrazole-4-sulfonamide
CID 105359159
3-amino-1,5-dimethyl-N-(4,4,4-trifluorobutyl)pyrazole-4-sulfonamide
CID 105359160

Frequently Asked Questions

What is the IUPAC name of 3-amino-1,5-dimethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-4-sulfonamide?
The IUPAC name of 3-amino-1,5-dimethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-4-sulfonamide (CID 105358949) is 3-amino-1,5-dimethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-4-sulfonamide.
What is the SMILES notation for 3-amino-1,5-dimethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-4-sulfonamide?
The canonical SMILES for 3-amino-1,5-dimethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-4-sulfonamide is Cc1c(S(=O)(=O)NCCOCC(F)(F)F)c(N)nn1C.
What is the InChIKey of 3-amino-1,5-dimethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-4-sulfonamide?
The InChIKey is IQNCPRQWDSYFOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N4O3S/c1-6-7(8(13)15-16(6)2)20(17,18)14-3-4-19-5-9(10,11)12/h14H,3-5H2,1-2H3,(H2,13,15).
What are the key properties of 3-amino-1,5-dimethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-4-sulfonamide?
3-amino-1,5-dimethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-4-sulfonamide has a molecular weight of 316.31 g/mol, XLogP of 0.17, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1,5-dimethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-4-sulfonamide is sourced from PubChem (CID 105358949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).