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

C6H5F3N2O5S — CID 175073554

IUPACmethyl 3-(trifluoromethylsulfonyloxy)-1H-pyrazole-5-carboxylate
SMILESCOC(=O)c1cc(OS(=O)(=O)C(F)(F)F)n[nH]1
InChIInChI=1S/C6H5F3N2O5S/c1-15-5(12)3-2-4(11-10-3)16-17(13,14)6(7,8)9/h2H,1H3,(H,10,11)
InChIKeyNLEOOSNZTTVXMC-UHFFFAOYSA-N
MW274.18 g/mol
LogP0.42
Rot. Bonds3

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

methyl 3-(trifluoromethylsulfonyloxy)-1H-pyrazole-5-carboxylate (PubChem CID 175073554) has the molecular formula C6H5F3N2O5S and a molecular weight of 274.18 g/mol. Its IUPAC name is methyl 3-(trifluoromethylsulfonyloxy)-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-(trifluoromethylsulfonyloxy)-1H-pyrazole-5-carboxylate
PubChem CID175073554
Molecular FormulaC6H5F3N2O5S
Molecular Weight274.18 g/mol
Exact Mass273.99
IUPAC Namemethyl 3-(trifluoromethylsulfonyloxy)-1H-pyrazole-5-carboxylate
SMILESCOC(=O)c1cc(OS(=O)(=O)C(F)(F)F)n[nH]1
InChIInChI=1S/C6H5F3N2O5S/c1-15-5(12)3-2-4(11-10-3)16-17(13,14)6(7,8)9/h2H,1H3,(H,10,11)
InChIKeyNLEOOSNZTTVXMC-UHFFFAOYSA-N
XLogP0.42
TPSA98.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.18
LogP ≤ 50.42
H-Bond Donors ≤ 51
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 methyl 3-(trifluoromethylsulfonyloxy)-1H-pyrazole-5-carboxylate?
The IUPAC name of methyl 3-(trifluoromethylsulfonyloxy)-1H-pyrazole-5-carboxylate (CID 175073554) is methyl 3-(trifluoromethylsulfonyloxy)-1H-pyrazole-5-carboxylate.
What is the SMILES notation for methyl 3-(trifluoromethylsulfonyloxy)-1H-pyrazole-5-carboxylate?
The canonical SMILES for methyl 3-(trifluoromethylsulfonyloxy)-1H-pyrazole-5-carboxylate is COC(=O)c1cc(OS(=O)(=O)C(F)(F)F)n[nH]1.
What is the InChIKey of methyl 3-(trifluoromethylsulfonyloxy)-1H-pyrazole-5-carboxylate?
The InChIKey is NLEOOSNZTTVXMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5F3N2O5S/c1-15-5(12)3-2-4(11-10-3)16-17(13,14)6(7,8)9/h2H,1H3,(H,10,11).
What are the key properties of methyl 3-(trifluoromethylsulfonyloxy)-1H-pyrazole-5-carboxylate?
methyl 3-(trifluoromethylsulfonyloxy)-1H-pyrazole-5-carboxylate has a molecular weight of 274.18 g/mol, XLogP of 0.42, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(trifluoromethylsulfonyloxy)-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 175073554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).