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

C8H4F3LiN4O3 — CID 169162776

IUPAClithium 5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1,3,4-oxadiazole-2-carboxylate
SMILESO=C([O-])c1nnc(-c2cnn(CC(F)(F)F)c2)o1.[Li+]
InChIInChI=1S/C8H5F3N4O3.Li/c9-8(10,11)3-15-2-4(1-12-15)5-13-14-6(18-5)7(16)17;/h1-2H,3H2,(H,16,17);/q;+1/p-1
InChIKeyRKFFVOQEAHYSOP-UHFFFAOYSA-M
MW268.08 g/mol
LogP-3.14
Rot. Bonds3

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

lithium 5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1,3,4-oxadiazole-2-carboxylate (PubChem CID 169162776) has the molecular formula C8H4F3LiN4O3 and a molecular weight of 268.08 g/mol. Its IUPAC name is lithium 5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1,3,4-oxadiazole-2-carboxylate.

Molecular Properties

Compound Namelithium 5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1,3,4-oxadiazole-2-carboxylate
PubChem CID169162776
Molecular FormulaC8H4F3LiN4O3
Molecular Weight268.08 g/mol
Exact Mass268.04
IUPAC Namelithium 5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1,3,4-oxadiazole-2-carboxylate
SMILESO=C([O-])c1nnc(-c2cnn(CC(F)(F)F)c2)o1.[Li+]
InChIInChI=1S/C8H5F3N4O3.Li/c9-8(10,11)3-15-2-4(1-12-15)5-13-14-6(18-5)7(16)17;/h1-2H,3H2,(H,16,17);/q;+1/p-1
InChIKeyRKFFVOQEAHYSOP-UHFFFAOYSA-M
XLogP-3.14
TPSA96.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.08
LogP ≤ 5-3.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of lithium 5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1,3,4-oxadiazole-2-carboxylate?
The IUPAC name of lithium 5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1,3,4-oxadiazole-2-carboxylate (CID 169162776) is lithium 5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1,3,4-oxadiazole-2-carboxylate.
What is the SMILES notation for lithium 5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1,3,4-oxadiazole-2-carboxylate?
The canonical SMILES for lithium 5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1,3,4-oxadiazole-2-carboxylate is O=C([O-])c1nnc(-c2cnn(CC(F)(F)F)c2)o1.[Li+].
What is the InChIKey of lithium 5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1,3,4-oxadiazole-2-carboxylate?
The InChIKey is RKFFVOQEAHYSOP-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H5F3N4O3.Li/c9-8(10,11)3-15-2-4(1-12-15)5-13-14-6(18-5)7(16)17;/h1-2H,3H2,(H,16,17);/q;+1/p-1.
What are the key properties of lithium 5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1,3,4-oxadiazole-2-carboxylate?
lithium 5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1,3,4-oxadiazole-2-carboxylate has a molecular weight of 268.08 g/mol, XLogP of -3.14, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1,3,4-oxadiazole-2-carboxylate is sourced from PubChem (CID 169162776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).