3-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]-1H-pyrazole-5-carboxylate

C7H3F6N2O4- — CID 154458386

IUPAC3-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]-1H-pyrazole-5-carboxylate
SMILESO=C([O-])c1cc(OC(F)(F)C(F)OC(F)(F)F)n[nH]1
InChIInChI=1S/C7H4F6N2O4/c8-5(19-7(11,12)13)6(9,10)18-3-1-2(4(16)17)14-15-3/h1,5H,(H,14,15)(H,16,17)/p-1
InChIKeyNOFOKOBFGIXPCR-UHFFFAOYSA-M
MW293.10 g/mol
LogP0.58
Rot. Bonds5

About 3-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]-1H-pyrazole-5-carboxylate

3-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]-1H-pyrazole-5-carboxylate (PubChem CID 154458386) has the molecular formula C7H3F6N2O4- and a molecular weight of 293.10 g/mol. Its IUPAC name is 3-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Name3-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]-1H-pyrazole-5-carboxylate
PubChem CID154458386
Molecular FormulaC7H3F6N2O4-
Molecular Weight293.10 g/mol
Exact Mass293.00
IUPAC Name3-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]-1H-pyrazole-5-carboxylate
SMILESO=C([O-])c1cc(OC(F)(F)C(F)OC(F)(F)F)n[nH]1
InChIInChI=1S/C7H4F6N2O4/c8-5(19-7(11,12)13)6(9,10)18-3-1-2(4(16)17)14-15-3/h1,5H,(H,14,15)(H,16,17)/p-1
InChIKeyNOFOKOBFGIXPCR-UHFFFAOYSA-M
XLogP0.58
TPSA87.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.10
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]-1H-pyrazole-5-carboxylate?
The IUPAC name of 3-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]-1H-pyrazole-5-carboxylate (CID 154458386) is 3-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]-1H-pyrazole-5-carboxylate.
What is the SMILES notation for 3-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]-1H-pyrazole-5-carboxylate?
The canonical SMILES for 3-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]-1H-pyrazole-5-carboxylate is O=C([O-])c1cc(OC(F)(F)C(F)OC(F)(F)F)n[nH]1.
What is the InChIKey of 3-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]-1H-pyrazole-5-carboxylate?
The InChIKey is NOFOKOBFGIXPCR-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H4F6N2O4/c8-5(19-7(11,12)13)6(9,10)18-3-1-2(4(16)17)14-15-3/h1,5H,(H,14,15)(H,16,17)/p-1.
What are the key properties of 3-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]-1H-pyrazole-5-carboxylate?
3-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]-1H-pyrazole-5-carboxylate has a molecular weight of 293.10 g/mol, XLogP of 0.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 154458386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).