(2-methylpyrazolo[1,5-a]pyrimidin-5-yl) trifluoromethanesulfonate

C8H6F3N3O3S — CID 87514079

IUPAC(2-methylpyrazolo[1,5-a]pyrimidin-5-yl) trifluoromethanesulfonate
SMILESCc1cc2nc(OS(=O)(=O)C(F)(F)F)ccn2n1
InChIInChI=1S/C8H6F3N3O3S/c1-5-4-6-12-7(2-3-14(6)13-5)17-18(15,16)8(9,10)11/h2-4H,1H3
InChIKeyNEMBYZMLTMAICK-UHFFFAOYSA-N
MW281.22 g/mol
LogP1.27
Rot. Bonds2

About (2-methylpyrazolo[1,5-a]pyrimidin-5-yl) trifluoromethanesulfonate

(2-methylpyrazolo[1,5-a]pyrimidin-5-yl) trifluoromethanesulfonate (PubChem CID 87514079) has the molecular formula C8H6F3N3O3S and a molecular weight of 281.22 g/mol. Its IUPAC name is (2-methylpyrazolo[1,5-a]pyrimidin-5-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(2-methylpyrazolo[1,5-a]pyrimidin-5-yl) trifluoromethanesulfonate
PubChem CID87514079
Molecular FormulaC8H6F3N3O3S
Molecular Weight281.22 g/mol
Exact Mass281.01
IUPAC Name(2-methylpyrazolo[1,5-a]pyrimidin-5-yl) trifluoromethanesulfonate
SMILESCc1cc2nc(OS(=O)(=O)C(F)(F)F)ccn2n1
InChIInChI=1S/C8H6F3N3O3S/c1-5-4-6-12-7(2-3-14(6)13-5)17-18(15,16)8(9,10)11/h2-4H,1H3
InChIKeyNEMBYZMLTMAICK-UHFFFAOYSA-N
XLogP1.27
TPSA73.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.22
LogP ≤ 51.27
H-Bond Donors ≤ 50
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 (2-methylpyrazolo[1,5-a]pyrimidin-5-yl) trifluoromethanesulfonate?
The IUPAC name of (2-methylpyrazolo[1,5-a]pyrimidin-5-yl) trifluoromethanesulfonate (CID 87514079) is (2-methylpyrazolo[1,5-a]pyrimidin-5-yl) trifluoromethanesulfonate.
What is the SMILES notation for (2-methylpyrazolo[1,5-a]pyrimidin-5-yl) trifluoromethanesulfonate?
The canonical SMILES for (2-methylpyrazolo[1,5-a]pyrimidin-5-yl) trifluoromethanesulfonate is Cc1cc2nc(OS(=O)(=O)C(F)(F)F)ccn2n1.
What is the InChIKey of (2-methylpyrazolo[1,5-a]pyrimidin-5-yl) trifluoromethanesulfonate?
The InChIKey is NEMBYZMLTMAICK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F3N3O3S/c1-5-4-6-12-7(2-3-14(6)13-5)17-18(15,16)8(9,10)11/h2-4H,1H3.
What are the key properties of (2-methylpyrazolo[1,5-a]pyrimidin-5-yl) trifluoromethanesulfonate?
(2-methylpyrazolo[1,5-a]pyrimidin-5-yl) trifluoromethanesulfonate has a molecular weight of 281.22 g/mol, XLogP of 1.27, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylpyrazolo[1,5-a]pyrimidin-5-yl) trifluoromethanesulfonate is sourced from PubChem (CID 87514079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).