1-[2-[bis(trideuteriomethyl)amino]ethyl]pyrazole-3-sulfonamide;2,2,2-trifluoroacetic acid

C9H15F3N4O4S — CID 175710601

IUPAC1-[2-[bis(trideuteriomethyl)amino]ethyl]pyrazole-3-sulfonamide;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[2H]C([2H])([2H])N(CCn1ccc(S(N)(=O)=O)n1)C([2H])([2H])[2H]
InChIInChI=1S/C7H14N4O2S.C2HF3O2/c1-10(2)5-6-11-4-3-7(9-11)14(8,12)13;3-2(4,5)1(6)7/h3-4H,5-6H2,1-2H3,(H2,8,12,13);(H,6,7)/i1D3,2D3;
InChIKeyACVGUVKBVWPGJE-TXHXQZCNSA-N
MW338.34 g/mol
LogP-0.27
Rot. Bonds6

About 1-[2-[bis(trideuteriomethyl)amino]ethyl]pyrazole-3-sulfonamide;2,2,2-trifluoroacetic acid

1-[2-[bis(trideuteriomethyl)amino]ethyl]pyrazole-3-sulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 175710601) has the molecular formula C9H15F3N4O4S and a molecular weight of 338.34 g/mol. Its IUPAC name is 1-[2-[bis(trideuteriomethyl)amino]ethyl]pyrazole-3-sulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[2-[bis(trideuteriomethyl)amino]ethyl]pyrazole-3-sulfonamide;2,2,2-trifluoroacetic acid
PubChem CID175710601
Molecular FormulaC9H15F3N4O4S
Molecular Weight338.34 g/mol
Exact Mass338.11
IUPAC Name1-[2-[bis(trideuteriomethyl)amino]ethyl]pyrazole-3-sulfonamide;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[2H]C([2H])([2H])N(CCn1ccc(S(N)(=O)=O)n1)C([2H])([2H])[2H]
InChIInChI=1S/C7H14N4O2S.C2HF3O2/c1-10(2)5-6-11-4-3-7(9-11)14(8,12)13;3-2(4,5)1(6)7/h3-4H,5-6H2,1-2H3,(H2,8,12,13);(H,6,7)/i1D3,2D3;
InChIKeyACVGUVKBVWPGJE-TXHXQZCNSA-N
XLogP-0.27
TPSA118.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.34
LogP ≤ 5-0.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[bis(trideuteriomethyl)amino]ethyl]pyrazole-3-sulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[2-[bis(trideuteriomethyl)amino]ethyl]pyrazole-3-sulfonamide;2,2,2-trifluoroacetic acid (CID 175710601) is 1-[2-[bis(trideuteriomethyl)amino]ethyl]pyrazole-3-sulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[2-[bis(trideuteriomethyl)amino]ethyl]pyrazole-3-sulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[2-[bis(trideuteriomethyl)amino]ethyl]pyrazole-3-sulfonamide;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.[2H]C([2H])([2H])N(CCn1ccc(S(N)(=O)=O)n1)C([2H])([2H])[2H].
What is the InChIKey of 1-[2-[bis(trideuteriomethyl)amino]ethyl]pyrazole-3-sulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is ACVGUVKBVWPGJE-TXHXQZCNSA-N. The full InChI is InChI=1S/C7H14N4O2S.C2HF3O2/c1-10(2)5-6-11-4-3-7(9-11)14(8,12)13;3-2(4,5)1(6)7/h3-4H,5-6H2,1-2H3,(H2,8,12,13);(H,6,7)/i1D3,2D3;.
What are the key properties of 1-[2-[bis(trideuteriomethyl)amino]ethyl]pyrazole-3-sulfonamide;2,2,2-trifluoroacetic acid?
1-[2-[bis(trideuteriomethyl)amino]ethyl]pyrazole-3-sulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 338.34 g/mol, XLogP of -0.27, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[bis(trideuteriomethyl)amino]ethyl]pyrazole-3-sulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175710601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).