1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl 2-[3-(trifluoromethyl)pyrazol-1-yl]acetate

C14H17F3N4O3 — CID 55551782

IUPAC1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl 2-[3-(trifluoromethyl)pyrazol-1-yl]acetate
SMILESCC(OC(=O)Cn1ccc(C(F)(F)F)n1)c1nc(C(C)(C)C)no1
InChIInChI=1S/C14H17F3N4O3/c1-8(11-18-12(20-24-11)13(2,3)4)23-10(22)7-21-6-5-9(19-21)14(15,16)17/h5-6,8H,7H2,1-4H3
InChIKeyPJLUIEHKIKJDHS-UHFFFAOYSA-N
MW346.31 g/mol
LogP2.89
Rot. Bonds4

About 1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl 2-[3-(trifluoromethyl)pyrazol-1-yl]acetate

1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl 2-[3-(trifluoromethyl)pyrazol-1-yl]acetate (PubChem CID 55551782) has the molecular formula C14H17F3N4O3 and a molecular weight of 346.31 g/mol. Its IUPAC name is 1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl 2-[3-(trifluoromethyl)pyrazol-1-yl]acetate.

Molecular Properties

Compound Name1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl 2-[3-(trifluoromethyl)pyrazol-1-yl]acetate
PubChem CID55551782
Molecular FormulaC14H17F3N4O3
Molecular Weight346.31 g/mol
Exact Mass346.13
IUPAC Name1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl 2-[3-(trifluoromethyl)pyrazol-1-yl]acetate
SMILESCC(OC(=O)Cn1ccc(C(F)(F)F)n1)c1nc(C(C)(C)C)no1
InChIInChI=1S/C14H17F3N4O3/c1-8(11-18-12(20-24-11)13(2,3)4)23-10(22)7-21-6-5-9(19-21)14(15,16)17/h5-6,8H,7H2,1-4H3
InChIKeyPJLUIEHKIKJDHS-UHFFFAOYSA-N
XLogP2.89
TPSA83.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.31
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl 2-[3-(trifluoromethyl)pyrazol-1-yl]acetate?
The IUPAC name of 1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl 2-[3-(trifluoromethyl)pyrazol-1-yl]acetate (CID 55551782) is 1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl 2-[3-(trifluoromethyl)pyrazol-1-yl]acetate.
What is the SMILES notation for 1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl 2-[3-(trifluoromethyl)pyrazol-1-yl]acetate?
The canonical SMILES for 1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl 2-[3-(trifluoromethyl)pyrazol-1-yl]acetate is CC(OC(=O)Cn1ccc(C(F)(F)F)n1)c1nc(C(C)(C)C)no1.
What is the InChIKey of 1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl 2-[3-(trifluoromethyl)pyrazol-1-yl]acetate?
The InChIKey is PJLUIEHKIKJDHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N4O3/c1-8(11-18-12(20-24-11)13(2,3)4)23-10(22)7-21-6-5-9(19-21)14(15,16)17/h5-6,8H,7H2,1-4H3.
What are the key properties of 1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl 2-[3-(trifluoromethyl)pyrazol-1-yl]acetate?
1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl 2-[3-(trifluoromethyl)pyrazol-1-yl]acetate has a molecular weight of 346.31 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl 2-[3-(trifluoromethyl)pyrazol-1-yl]acetate is sourced from PubChem (CID 55551782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).