ethyl 5-[2-[3-(trifluoromethyl)phenyl]sulfonylpyrazol-3-yl]-1,2-oxazole-3-carboxylate

C16H12F3N3O5S — CID 2745384

IUPACethyl 5-[2-[3-(trifluoromethyl)phenyl]sulfonylpyrazol-3-yl]-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccnn2S(=O)(=O)c2cccc(C(F)(F)F)c2)on1
InChIInChI=1S/C16H12F3N3O5S/c1-2-26-15(23)12-9-14(27-21-12)13-6-7-20-22(13)28(24,25)11-5-3-4-10(8-11)16(17,18)19/h3-9H,2H2,1H3
InChIKeyFDCYJRFUJIQAFP-UHFFFAOYSA-N
MW415.35 g/mol
LogP2.97
Rot. Bonds5

About ethyl 5-[2-[3-(trifluoromethyl)phenyl]sulfonylpyrazol-3-yl]-1,2-oxazole-3-carboxylate

ethyl 5-[2-[3-(trifluoromethyl)phenyl]sulfonylpyrazol-3-yl]-1,2-oxazole-3-carboxylate (PubChem CID 2745384) has the molecular formula C16H12F3N3O5S and a molecular weight of 415.35 g/mol. Its IUPAC name is ethyl 5-[2-[3-(trifluoromethyl)phenyl]sulfonylpyrazol-3-yl]-1,2-oxazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-[3-(trifluoromethyl)phenyl]sulfonylpyrazol-3-yl]-1,2-oxazole-3-carboxylate
PubChem CID2745384
Molecular FormulaC16H12F3N3O5S
Molecular Weight415.35 g/mol
Exact Mass415.04
IUPAC Nameethyl 5-[2-[3-(trifluoromethyl)phenyl]sulfonylpyrazol-3-yl]-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccnn2S(=O)(=O)c2cccc(C(F)(F)F)c2)on1
InChIInChI=1S/C16H12F3N3O5S/c1-2-26-15(23)12-9-14(27-21-12)13-6-7-20-22(13)28(24,25)11-5-3-4-10(8-11)16(17,18)19/h3-9H,2H2,1H3
InChIKeyFDCYJRFUJIQAFP-UHFFFAOYSA-N
XLogP2.97
TPSA104.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.35
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-[3-(trifluoromethyl)phenyl]sulfonylpyrazol-3-yl]-1,2-oxazole-3-carboxylate?
The IUPAC name of ethyl 5-[2-[3-(trifluoromethyl)phenyl]sulfonylpyrazol-3-yl]-1,2-oxazole-3-carboxylate (CID 2745384) is ethyl 5-[2-[3-(trifluoromethyl)phenyl]sulfonylpyrazol-3-yl]-1,2-oxazole-3-carboxylate.
What is the SMILES notation for ethyl 5-[2-[3-(trifluoromethyl)phenyl]sulfonylpyrazol-3-yl]-1,2-oxazole-3-carboxylate?
The canonical SMILES for ethyl 5-[2-[3-(trifluoromethyl)phenyl]sulfonylpyrazol-3-yl]-1,2-oxazole-3-carboxylate is CCOC(=O)c1cc(-c2ccnn2S(=O)(=O)c2cccc(C(F)(F)F)c2)on1.
What is the InChIKey of ethyl 5-[2-[3-(trifluoromethyl)phenyl]sulfonylpyrazol-3-yl]-1,2-oxazole-3-carboxylate?
The InChIKey is FDCYJRFUJIQAFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3N3O5S/c1-2-26-15(23)12-9-14(27-21-12)13-6-7-20-22(13)28(24,25)11-5-3-4-10(8-11)16(17,18)19/h3-9H,2H2,1H3.
What are the key properties of ethyl 5-[2-[3-(trifluoromethyl)phenyl]sulfonylpyrazol-3-yl]-1,2-oxazole-3-carboxylate?
ethyl 5-[2-[3-(trifluoromethyl)phenyl]sulfonylpyrazol-3-yl]-1,2-oxazole-3-carboxylate has a molecular weight of 415.35 g/mol, XLogP of 2.97, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-[3-(trifluoromethyl)phenyl]sulfonylpyrazol-3-yl]-1,2-oxazole-3-carboxylate is sourced from PubChem (CID 2745384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).