2-[(1-ethylpyrazol-4-yl)methyl]-8-(methoxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid

C16H24F3N3O5S — CID 155834818

IUPAC2-[(1-ethylpyrazol-4-yl)methyl]-8-(methoxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid
SMILESCCn1cc(CN2CC3(C2)C(COC)CCS3(=O)=O)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H23N3O3S.C2HF3O2/c1-3-17-8-12(6-15-17)7-16-10-14(11-16)13(9-20-2)4-5-21(14,18)19;3-2(4,5)1(6)7/h6,8,13H,3-5,7,9-11H2,1-2H3;(H,6,7)
InChIKeyVUSJFXBDPLASOD-UHFFFAOYSA-N
MW427.45 g/mol
LogP1.17
Rot. Bonds5

About 2-[(1-ethylpyrazol-4-yl)methyl]-8-(methoxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid

2-[(1-ethylpyrazol-4-yl)methyl]-8-(methoxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid (PubChem CID 155834818) has the molecular formula C16H24F3N3O5S and a molecular weight of 427.45 g/mol. Its IUPAC name is 2-[(1-ethylpyrazol-4-yl)methyl]-8-(methoxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[(1-ethylpyrazol-4-yl)methyl]-8-(methoxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid
PubChem CID155834818
Molecular FormulaC16H24F3N3O5S
Molecular Weight427.45 g/mol
Exact Mass427.14
IUPAC Name2-[(1-ethylpyrazol-4-yl)methyl]-8-(methoxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid
SMILESCCn1cc(CN2CC3(C2)C(COC)CCS3(=O)=O)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H23N3O3S.C2HF3O2/c1-3-17-8-12(6-15-17)7-16-10-14(11-16)13(9-20-2)4-5-21(14,18)19;3-2(4,5)1(6)7/h6,8,13H,3-5,7,9-11H2,1-2H3;(H,6,7)
InChIKeyVUSJFXBDPLASOD-UHFFFAOYSA-N
XLogP1.17
TPSA101.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.45
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-ethylpyrazol-4-yl)methyl]-8-(methoxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[(1-ethylpyrazol-4-yl)methyl]-8-(methoxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid (CID 155834818) is 2-[(1-ethylpyrazol-4-yl)methyl]-8-(methoxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[(1-ethylpyrazol-4-yl)methyl]-8-(methoxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[(1-ethylpyrazol-4-yl)methyl]-8-(methoxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid is CCn1cc(CN2CC3(C2)C(COC)CCS3(=O)=O)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[(1-ethylpyrazol-4-yl)methyl]-8-(methoxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid?
The InChIKey is VUSJFXBDPLASOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O3S.C2HF3O2/c1-3-17-8-12(6-15-17)7-16-10-14(11-16)13(9-20-2)4-5-21(14,18)19;3-2(4,5)1(6)7/h6,8,13H,3-5,7,9-11H2,1-2H3;(H,6,7).
What are the key properties of 2-[(1-ethylpyrazol-4-yl)methyl]-8-(methoxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid?
2-[(1-ethylpyrazol-4-yl)methyl]-8-(methoxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid has a molecular weight of 427.45 g/mol, XLogP of 1.17, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-ethylpyrazol-4-yl)methyl]-8-(methoxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155834818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).