[4-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)-2,3-difluorophenyl] trifluoromethanesulfonate

C13H9F5N2O3S — CID 166474572

IUPAC[4-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)-2,3-difluorophenyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc(-c2cnn3c2CCC3)c(F)c1F)C(F)(F)F
InChIInChI=1S/C13H9F5N2O3S/c14-11-7(8-6-19-20-5-1-2-9(8)20)3-4-10(12(11)15)23-24(21,22)13(16,17)18/h3-4,6H,1-2,5H2
InChIKeyHZJIWVSYPXMAGR-UHFFFAOYSA-N
MW368.28 g/mol
LogP3.00
Rot. Bonds3

About [4-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)-2,3-difluorophenyl] trifluoromethanesulfonate

[4-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)-2,3-difluorophenyl] trifluoromethanesulfonate (PubChem CID 166474572) has the molecular formula C13H9F5N2O3S and a molecular weight of 368.28 g/mol. Its IUPAC name is [4-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)-2,3-difluorophenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)-2,3-difluorophenyl] trifluoromethanesulfonate
PubChem CID166474572
Molecular FormulaC13H9F5N2O3S
Molecular Weight368.28 g/mol
Exact Mass368.03
IUPAC Name[4-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)-2,3-difluorophenyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc(-c2cnn3c2CCC3)c(F)c1F)C(F)(F)F
InChIInChI=1S/C13H9F5N2O3S/c14-11-7(8-6-19-20-5-1-2-9(8)20)3-4-10(12(11)15)23-24(21,22)13(16,17)18/h3-4,6H,1-2,5H2
InChIKeyHZJIWVSYPXMAGR-UHFFFAOYSA-N
XLogP3.00
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.28
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 [4-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)-2,3-difluorophenyl] trifluoromethanesulfonate?
The IUPAC name of [4-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)-2,3-difluorophenyl] trifluoromethanesulfonate (CID 166474572) is [4-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)-2,3-difluorophenyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)-2,3-difluorophenyl] trifluoromethanesulfonate?
The canonical SMILES for [4-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)-2,3-difluorophenyl] trifluoromethanesulfonate is O=S(=O)(Oc1ccc(-c2cnn3c2CCC3)c(F)c1F)C(F)(F)F.
What is the InChIKey of [4-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)-2,3-difluorophenyl] trifluoromethanesulfonate?
The InChIKey is HZJIWVSYPXMAGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F5N2O3S/c14-11-7(8-6-19-20-5-1-2-9(8)20)3-4-10(12(11)15)23-24(21,22)13(16,17)18/h3-4,6H,1-2,5H2.
What are the key properties of [4-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)-2,3-difluorophenyl] trifluoromethanesulfonate?
[4-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)-2,3-difluorophenyl] trifluoromethanesulfonate has a molecular weight of 368.28 g/mol, XLogP of 3.00, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)-2,3-difluorophenyl] trifluoromethanesulfonate is sourced from PubChem (CID 166474572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).