ethyl 2-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]pyrazole-3-carboxylate

C14H11F3N4O3S — CID 155074907

IUPACethyl 2-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1ccnn1Cc1ccc(-c2noc(C(F)(F)F)n2)s1
InChIInChI=1S/C14H11F3N4O3S/c1-2-23-12(22)9-5-6-18-21(9)7-8-3-4-10(25-8)11-19-13(24-20-11)14(15,16)17/h3-6H,2,7H2,1H3
InChIKeyZOFQABRYEUFLTC-UHFFFAOYSA-N
MW372.33 g/mol
LogP3.24
Rot. Bonds5

About ethyl 2-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]pyrazole-3-carboxylate

ethyl 2-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]pyrazole-3-carboxylate (PubChem CID 155074907) has the molecular formula C14H11F3N4O3S and a molecular weight of 372.33 g/mol. Its IUPAC name is ethyl 2-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]pyrazole-3-carboxylate
PubChem CID155074907
Molecular FormulaC14H11F3N4O3S
Molecular Weight372.33 g/mol
Exact Mass372.05
IUPAC Nameethyl 2-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1ccnn1Cc1ccc(-c2noc(C(F)(F)F)n2)s1
InChIInChI=1S/C14H11F3N4O3S/c1-2-23-12(22)9-5-6-18-21(9)7-8-3-4-10(25-8)11-19-13(24-20-11)14(15,16)17/h3-6H,2,7H2,1H3
InChIKeyZOFQABRYEUFLTC-UHFFFAOYSA-N
XLogP3.24
TPSA83.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.33
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]pyrazole-3-carboxylate?
The IUPAC name of ethyl 2-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]pyrazole-3-carboxylate (CID 155074907) is ethyl 2-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 2-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]pyrazole-3-carboxylate?
The canonical SMILES for ethyl 2-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]pyrazole-3-carboxylate is CCOC(=O)c1ccnn1Cc1ccc(-c2noc(C(F)(F)F)n2)s1.
What is the InChIKey of ethyl 2-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]pyrazole-3-carboxylate?
The InChIKey is ZOFQABRYEUFLTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N4O3S/c1-2-23-12(22)9-5-6-18-21(9)7-8-3-4-10(25-8)11-19-13(24-20-11)14(15,16)17/h3-6H,2,7H2,1H3.
What are the key properties of ethyl 2-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]pyrazole-3-carboxylate?
ethyl 2-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]pyrazole-3-carboxylate has a molecular weight of 372.33 g/mol, XLogP of 3.24, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]pyrazole-3-carboxylate is sourced from PubChem (CID 155074907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).