methyl 1-methyl-5-(trifluoromethylsulfonyloxy)pyrazole-3-carboxylate

C7H7F3N2O5S — CID 118432787

IUPACmethyl 1-methyl-5-(trifluoromethylsulfonyloxy)pyrazole-3-carboxylate
SMILESCOC(=O)c1cc(OS(=O)(=O)C(F)(F)F)n(C)n1
InChIInChI=1S/C7H7F3N2O5S/c1-12-5(3-4(11-12)6(13)16-2)17-18(14,15)7(8,9)10/h3H,1-2H3
InChIKeyKWIGKKZEGFHHJT-UHFFFAOYSA-N
MW288.20 g/mol
LogP0.44
Rot. Bonds3

About methyl 1-methyl-5-(trifluoromethylsulfonyloxy)pyrazole-3-carboxylate

methyl 1-methyl-5-(trifluoromethylsulfonyloxy)pyrazole-3-carboxylate (PubChem CID 118432787) has the molecular formula C7H7F3N2O5S and a molecular weight of 288.20 g/mol. Its IUPAC name is methyl 1-methyl-5-(trifluoromethylsulfonyloxy)pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-methyl-5-(trifluoromethylsulfonyloxy)pyrazole-3-carboxylate
PubChem CID118432787
Molecular FormulaC7H7F3N2O5S
Molecular Weight288.20 g/mol
Exact Mass288.00
IUPAC Namemethyl 1-methyl-5-(trifluoromethylsulfonyloxy)pyrazole-3-carboxylate
SMILESCOC(=O)c1cc(OS(=O)(=O)C(F)(F)F)n(C)n1
InChIInChI=1S/C7H7F3N2O5S/c1-12-5(3-4(11-12)6(13)16-2)17-18(14,15)7(8,9)10/h3H,1-2H3
InChIKeyKWIGKKZEGFHHJT-UHFFFAOYSA-N
XLogP0.44
TPSA87.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.20
LogP ≤ 50.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 methyl 1-methyl-5-(trifluoromethylsulfonyloxy)pyrazole-3-carboxylate?
The IUPAC name of methyl 1-methyl-5-(trifluoromethylsulfonyloxy)pyrazole-3-carboxylate (CID 118432787) is methyl 1-methyl-5-(trifluoromethylsulfonyloxy)pyrazole-3-carboxylate.
What is the SMILES notation for methyl 1-methyl-5-(trifluoromethylsulfonyloxy)pyrazole-3-carboxylate?
The canonical SMILES for methyl 1-methyl-5-(trifluoromethylsulfonyloxy)pyrazole-3-carboxylate is COC(=O)c1cc(OS(=O)(=O)C(F)(F)F)n(C)n1.
What is the InChIKey of methyl 1-methyl-5-(trifluoromethylsulfonyloxy)pyrazole-3-carboxylate?
The InChIKey is KWIGKKZEGFHHJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F3N2O5S/c1-12-5(3-4(11-12)6(13)16-2)17-18(14,15)7(8,9)10/h3H,1-2H3.
What are the key properties of methyl 1-methyl-5-(trifluoromethylsulfonyloxy)pyrazole-3-carboxylate?
methyl 1-methyl-5-(trifluoromethylsulfonyloxy)pyrazole-3-carboxylate has a molecular weight of 288.20 g/mol, XLogP of 0.44, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-methyl-5-(trifluoromethylsulfonyloxy)pyrazole-3-carboxylate is sourced from PubChem (CID 118432787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).