(1,3-dimethyl-4-phenylpyrazol-5-yl) trifluoromethanesulfonate

C12H11F3N2O3S — CID 86672552

IUPAC(1,3-dimethyl-4-phenylpyrazol-5-yl) trifluoromethanesulfonate
SMILESCc1nn(C)c(OS(=O)(=O)C(F)(F)F)c1-c1ccccc1
InChIInChI=1S/C12H11F3N2O3S/c1-8-10(9-6-4-3-5-7-9)11(17(2)16-8)20-21(18,19)12(13,14)15/h3-7H,1-2H3
InChIKeyGWWDBVJIMJHGFY-UHFFFAOYSA-N
MW320.29 g/mol
LogP2.62
Rot. Bonds3

About (1,3-dimethyl-4-phenylpyrazol-5-yl) trifluoromethanesulfonate

(1,3-dimethyl-4-phenylpyrazol-5-yl) trifluoromethanesulfonate (PubChem CID 86672552) has the molecular formula C12H11F3N2O3S and a molecular weight of 320.29 g/mol. Its IUPAC name is (1,3-dimethyl-4-phenylpyrazol-5-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(1,3-dimethyl-4-phenylpyrazol-5-yl) trifluoromethanesulfonate
PubChem CID86672552
Molecular FormulaC12H11F3N2O3S
Molecular Weight320.29 g/mol
Exact Mass320.04
IUPAC Name(1,3-dimethyl-4-phenylpyrazol-5-yl) trifluoromethanesulfonate
SMILESCc1nn(C)c(OS(=O)(=O)C(F)(F)F)c1-c1ccccc1
InChIInChI=1S/C12H11F3N2O3S/c1-8-10(9-6-4-3-5-7-9)11(17(2)16-8)20-21(18,19)12(13,14)15/h3-7H,1-2H3
InChIKeyGWWDBVJIMJHGFY-UHFFFAOYSA-N
XLogP2.62
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.29
LogP ≤ 52.62
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 (1,3-dimethyl-4-phenylpyrazol-5-yl) trifluoromethanesulfonate?
The IUPAC name of (1,3-dimethyl-4-phenylpyrazol-5-yl) trifluoromethanesulfonate (CID 86672552) is (1,3-dimethyl-4-phenylpyrazol-5-yl) trifluoromethanesulfonate.
What is the SMILES notation for (1,3-dimethyl-4-phenylpyrazol-5-yl) trifluoromethanesulfonate?
The canonical SMILES for (1,3-dimethyl-4-phenylpyrazol-5-yl) trifluoromethanesulfonate is Cc1nn(C)c(OS(=O)(=O)C(F)(F)F)c1-c1ccccc1.
What is the InChIKey of (1,3-dimethyl-4-phenylpyrazol-5-yl) trifluoromethanesulfonate?
The InChIKey is GWWDBVJIMJHGFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N2O3S/c1-8-10(9-6-4-3-5-7-9)11(17(2)16-8)20-21(18,19)12(13,14)15/h3-7H,1-2H3.
What are the key properties of (1,3-dimethyl-4-phenylpyrazol-5-yl) trifluoromethanesulfonate?
(1,3-dimethyl-4-phenylpyrazol-5-yl) trifluoromethanesulfonate has a molecular weight of 320.29 g/mol, XLogP of 2.62, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dimethyl-4-phenylpyrazol-5-yl) trifluoromethanesulfonate is sourced from PubChem (CID 86672552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).