(1-pyridin-2-ylpyrazol-3-yl) trifluoromethanesulfonate

C9H6F3N3O3S — CID 11197128

IUPAC(1-pyridin-2-ylpyrazol-3-yl) trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccn(-c2ccccn2)n1)C(F)(F)F
InChIInChI=1S/C9H6F3N3O3S/c10-9(11,12)19(16,17)18-8-4-6-15(14-8)7-3-1-2-5-13-7/h1-6H
InChIKeyHXPSHNZUPNTMQO-UHFFFAOYSA-N
MW293.23 g/mol
LogP1.50
Rot. Bonds3

About (1-pyridin-2-ylpyrazol-3-yl) trifluoromethanesulfonate

(1-pyridin-2-ylpyrazol-3-yl) trifluoromethanesulfonate (PubChem CID 11197128) has the molecular formula C9H6F3N3O3S and a molecular weight of 293.23 g/mol. Its IUPAC name is (1-pyridin-2-ylpyrazol-3-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(1-pyridin-2-ylpyrazol-3-yl) trifluoromethanesulfonate
PubChem CID11197128
Molecular FormulaC9H6F3N3O3S
Molecular Weight293.23 g/mol
Exact Mass293.01
IUPAC Name(1-pyridin-2-ylpyrazol-3-yl) trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccn(-c2ccccn2)n1)C(F)(F)F
InChIInChI=1S/C9H6F3N3O3S/c10-9(11,12)19(16,17)18-8-4-6-15(14-8)7-3-1-2-5-13-7/h1-6H
InChIKeyHXPSHNZUPNTMQO-UHFFFAOYSA-N
XLogP1.50
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.23
LogP ≤ 51.50
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'}

Analyze (1-pyridin-2-ylpyrazol-3-yl) trifluoromethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1-pyridin-2-ylpyrazol-3-yl) trifluoromethanesulfonate?
The IUPAC name of (1-pyridin-2-ylpyrazol-3-yl) trifluoromethanesulfonate (CID 11197128) is (1-pyridin-2-ylpyrazol-3-yl) trifluoromethanesulfonate.
What is the SMILES notation for (1-pyridin-2-ylpyrazol-3-yl) trifluoromethanesulfonate?
The canonical SMILES for (1-pyridin-2-ylpyrazol-3-yl) trifluoromethanesulfonate is O=S(=O)(Oc1ccn(-c2ccccn2)n1)C(F)(F)F.
What is the InChIKey of (1-pyridin-2-ylpyrazol-3-yl) trifluoromethanesulfonate?
The InChIKey is HXPSHNZUPNTMQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3N3O3S/c10-9(11,12)19(16,17)18-8-4-6-15(14-8)7-3-1-2-5-13-7/h1-6H.
What are the key properties of (1-pyridin-2-ylpyrazol-3-yl) trifluoromethanesulfonate?
(1-pyridin-2-ylpyrazol-3-yl) trifluoromethanesulfonate has a molecular weight of 293.23 g/mol, XLogP of 1.50, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-pyridin-2-ylpyrazol-3-yl) trifluoromethanesulfonate is sourced from PubChem (CID 11197128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).