spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-azetidine]-2-yl trifluoromethanesulfonate

C9H10F3N3O3S — CID 162385107

IUPACspiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-azetidine]-2-yl trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cc2n(n1)CCC21CNC1)C(F)(F)F
InChIInChI=1S/C9H10F3N3O3S/c10-9(11,12)19(16,17)18-7-3-6-8(4-13-5-8)1-2-15(6)14-7/h3,13H,1-2,4-5H2
InChIKeyBIUQJHGRVOTEHW-UHFFFAOYSA-N
MW297.26 g/mol
LogP0.36
Rot. Bonds2

About spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-azetidine]-2-yl trifluoromethanesulfonate

spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-azetidine]-2-yl trifluoromethanesulfonate (PubChem CID 162385107) has the molecular formula C9H10F3N3O3S and a molecular weight of 297.26 g/mol. Its IUPAC name is spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-azetidine]-2-yl trifluoromethanesulfonate.

Molecular Properties

Compound Namespiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-azetidine]-2-yl trifluoromethanesulfonate
PubChem CID162385107
Molecular FormulaC9H10F3N3O3S
Molecular Weight297.26 g/mol
Exact Mass297.04
IUPAC Namespiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-azetidine]-2-yl trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cc2n(n1)CCC21CNC1)C(F)(F)F
InChIInChI=1S/C9H10F3N3O3S/c10-9(11,12)19(16,17)18-7-3-6-8(4-13-5-8)1-2-15(6)14-7/h3,13H,1-2,4-5H2
InChIKeyBIUQJHGRVOTEHW-UHFFFAOYSA-N
XLogP0.36
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.26
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-azetidine]-2-yl trifluoromethanesulfonate?
The IUPAC name of spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-azetidine]-2-yl trifluoromethanesulfonate (CID 162385107) is spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-azetidine]-2-yl trifluoromethanesulfonate.
What is the SMILES notation for spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-azetidine]-2-yl trifluoromethanesulfonate?
The canonical SMILES for spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-azetidine]-2-yl trifluoromethanesulfonate is O=S(=O)(Oc1cc2n(n1)CCC21CNC1)C(F)(F)F.
What is the InChIKey of spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-azetidine]-2-yl trifluoromethanesulfonate?
The InChIKey is BIUQJHGRVOTEHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3N3O3S/c10-9(11,12)19(16,17)18-7-3-6-8(4-13-5-8)1-2-15(6)14-7/h3,13H,1-2,4-5H2.
What are the key properties of spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-azetidine]-2-yl trifluoromethanesulfonate?
spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-azetidine]-2-yl trifluoromethanesulfonate has a molecular weight of 297.26 g/mol, XLogP of 0.36, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-azetidine]-2-yl trifluoromethanesulfonate is sourced from PubChem (CID 162385107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).