ethyl 3-[1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazol-4-yl]-5-methyl-1,2-oxazole-4-carboxylate

C14H16F3N3O4 — CID 136589667

IUPACethyl 3-[1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazol-4-yl]-5-methyl-1,2-oxazole-4-carboxylate
SMILESCCOC(=O)c1c(-c2c(C)nn(C)c2OCC(F)(F)F)noc1C
InChIInChI=1S/C14H16F3N3O4/c1-5-22-13(21)10-8(3)24-19-11(10)9-7(2)18-20(4)12(9)23-6-14(15,16)17/h5-6H2,1-4H3
InChIKeyLEUBBLGWVRYOLI-UHFFFAOYSA-N
MW347.29 g/mol
LogP2.81
Rot. Bonds5

About ethyl 3-[1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazol-4-yl]-5-methyl-1,2-oxazole-4-carboxylate

ethyl 3-[1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazol-4-yl]-5-methyl-1,2-oxazole-4-carboxylate (PubChem CID 136589667) has the molecular formula C14H16F3N3O4 and a molecular weight of 347.29 g/mol. Its IUPAC name is ethyl 3-[1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazol-4-yl]-5-methyl-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-[1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazol-4-yl]-5-methyl-1,2-oxazole-4-carboxylate
PubChem CID136589667
Molecular FormulaC14H16F3N3O4
Molecular Weight347.29 g/mol
Exact Mass347.11
IUPAC Nameethyl 3-[1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazol-4-yl]-5-methyl-1,2-oxazole-4-carboxylate
SMILESCCOC(=O)c1c(-c2c(C)nn(C)c2OCC(F)(F)F)noc1C
InChIInChI=1S/C14H16F3N3O4/c1-5-22-13(21)10-8(3)24-19-11(10)9-7(2)18-20(4)12(9)23-6-14(15,16)17/h5-6H2,1-4H3
InChIKeyLEUBBLGWVRYOLI-UHFFFAOYSA-N
XLogP2.81
TPSA79.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.29
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazol-4-yl]-5-methyl-1,2-oxazole-4-carboxylate?
The IUPAC name of ethyl 3-[1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazol-4-yl]-5-methyl-1,2-oxazole-4-carboxylate (CID 136589667) is ethyl 3-[1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazol-4-yl]-5-methyl-1,2-oxazole-4-carboxylate.
What is the SMILES notation for ethyl 3-[1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazol-4-yl]-5-methyl-1,2-oxazole-4-carboxylate?
The canonical SMILES for ethyl 3-[1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazol-4-yl]-5-methyl-1,2-oxazole-4-carboxylate is CCOC(=O)c1c(-c2c(C)nn(C)c2OCC(F)(F)F)noc1C.
What is the InChIKey of ethyl 3-[1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazol-4-yl]-5-methyl-1,2-oxazole-4-carboxylate?
The InChIKey is LEUBBLGWVRYOLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N3O4/c1-5-22-13(21)10-8(3)24-19-11(10)9-7(2)18-20(4)12(9)23-6-14(15,16)17/h5-6H2,1-4H3.
What are the key properties of ethyl 3-[1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazol-4-yl]-5-methyl-1,2-oxazole-4-carboxylate?
ethyl 3-[1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazol-4-yl]-5-methyl-1,2-oxazole-4-carboxylate has a molecular weight of 347.29 g/mol, XLogP of 2.81, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazol-4-yl]-5-methyl-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 136589667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).