ethyl 5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1,3,4-oxadiazole-2-carboxylate

C10H9F3N4O3 — CID 169163268

IUPACethyl 5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1,3,4-oxadiazole-2-carboxylate
SMILESCCOC(=O)c1nnc(-c2cnn(CC(F)(F)F)c2)o1
InChIInChI=1S/C10H9F3N4O3/c1-2-19-9(18)8-16-15-7(20-8)6-3-14-17(4-6)5-10(11,12)13/h3-4H,2,5H2,1H3
InChIKeyPDFXMCOUUJSORK-UHFFFAOYSA-N
MW290.20 g/mol
LogP1.67
Rot. Bonds4

About ethyl 5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1,3,4-oxadiazole-2-carboxylate

ethyl 5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1,3,4-oxadiazole-2-carboxylate (PubChem CID 169163268) has the molecular formula C10H9F3N4O3 and a molecular weight of 290.20 g/mol. Its IUPAC name is ethyl 5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1,3,4-oxadiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1,3,4-oxadiazole-2-carboxylate
PubChem CID169163268
Molecular FormulaC10H9F3N4O3
Molecular Weight290.20 g/mol
Exact Mass290.06
IUPAC Nameethyl 5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1,3,4-oxadiazole-2-carboxylate
SMILESCCOC(=O)c1nnc(-c2cnn(CC(F)(F)F)c2)o1
InChIInChI=1S/C10H9F3N4O3/c1-2-19-9(18)8-16-15-7(20-8)6-3-14-17(4-6)5-10(11,12)13/h3-4H,2,5H2,1H3
InChIKeyPDFXMCOUUJSORK-UHFFFAOYSA-N
XLogP1.67
TPSA83.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.20
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1,3,4-oxadiazole-2-carboxylate?
The IUPAC name of ethyl 5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1,3,4-oxadiazole-2-carboxylate (CID 169163268) is ethyl 5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1,3,4-oxadiazole-2-carboxylate.
What is the SMILES notation for ethyl 5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1,3,4-oxadiazole-2-carboxylate?
The canonical SMILES for ethyl 5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1,3,4-oxadiazole-2-carboxylate is CCOC(=O)c1nnc(-c2cnn(CC(F)(F)F)c2)o1.
What is the InChIKey of ethyl 5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1,3,4-oxadiazole-2-carboxylate?
The InChIKey is PDFXMCOUUJSORK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3N4O3/c1-2-19-9(18)8-16-15-7(20-8)6-3-14-17(4-6)5-10(11,12)13/h3-4H,2,5H2,1H3.
What are the key properties of ethyl 5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1,3,4-oxadiazole-2-carboxylate?
ethyl 5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1,3,4-oxadiazole-2-carboxylate has a molecular weight of 290.20 g/mol, XLogP of 1.67, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1,3,4-oxadiazole-2-carboxylate is sourced from PubChem (CID 169163268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).