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

C12H15F3N4O — CID 126837634

IUPAC3-tert-butyl-5-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazole
SMILESCCn1cc(-c2nc(C(C)(C)C)no2)c(C(F)(F)F)n1
InChIInChI=1S/C12H15F3N4O/c1-5-19-6-7(8(17-19)12(13,14)15)9-16-10(18-20-9)11(2,3)4/h6H,5H2,1-4H3
InChIKeyGRQHKAVZUPIVQF-UHFFFAOYSA-N
MW288.27 g/mol
LogP3.27
Rot. Bonds2

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

3-tert-butyl-5-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazole (PubChem CID 126837634) has the molecular formula C12H15F3N4O and a molecular weight of 288.27 g/mol. Its IUPAC name is 3-tert-butyl-5-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-tert-butyl-5-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazole
PubChem CID126837634
Molecular FormulaC12H15F3N4O
Molecular Weight288.27 g/mol
Exact Mass288.12
IUPAC Name3-tert-butyl-5-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazole
SMILESCCn1cc(-c2nc(C(C)(C)C)no2)c(C(F)(F)F)n1
InChIInChI=1S/C12H15F3N4O/c1-5-19-6-7(8(17-19)12(13,14)15)9-16-10(18-20-9)11(2,3)4/h6H,5H2,1-4H3
InChIKeyGRQHKAVZUPIVQF-UHFFFAOYSA-N
XLogP3.27
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.27
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(1,3-Dimethylpyrazol-4-yl)-[3-(5-ethyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]methanone
CID 72136060
5-[5-(Difluoromethyl)-1-(2-methylpropyl)pyrazol-4-yl]-3-(2-methoxypropan-2-yl)-1,2,4-oxadiazole
CID 75391272
5-(5-Chloro-1,3-dimethylpyrazol-4-yl)-3-(1-methylpyrazol-4-yl)-1,2,4-oxadiazole
CID 75397160
3-[(2S)-azepan-2-yl]-5-[5-(difluoromethyl)-1-(2-methylpropyl)pyrazol-4-yl]-1,2,4-oxadiazole
CID 97345758
3-Tert-butyl-5-(5-ethyl-1-pentan-3-ylpyrazol-4-yl)-1,2,4-oxadiazole
CID 99799190
N-[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]-5-methyl-1-propyl-1H-pyrazole-4-carboxamide
CID 124217652
3-Methyl-5-(3-methyl-1-propan-2-ylpyrazol-4-yl)-1,2,4-oxadiazole
CID 137956006
(5S)-5-[5-[1-(2,2-difluoroethyl)-3-methylpyrazol-4-yl]-1,2,4-oxadiazol-3-yl]piperidin-2-one
CID 164629882
3-Isopropyl-5-(4-trifluoromethyl-5-pyrimidyl)-1,2,4-oxadiazole
CID 22744085
1-methyl-N-(1,2,4-oxadiazol-5-ylmethyl)-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 134355002
5-[1-Cyclohexyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazole
CID 141290031
5-[1-Methyl-3-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazole
CID 155681871

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazole?
The IUPAC name of 3-tert-butyl-5-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazole (CID 126837634) is 3-tert-butyl-5-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-tert-butyl-5-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-tert-butyl-5-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazole is CCn1cc(-c2nc(C(C)(C)C)no2)c(C(F)(F)F)n1.
What is the InChIKey of 3-tert-butyl-5-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazole?
The InChIKey is GRQHKAVZUPIVQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N4O/c1-5-19-6-7(8(17-19)12(13,14)15)9-16-10(18-20-9)11(2,3)4/h6H,5H2,1-4H3.
What are the key properties of 3-tert-butyl-5-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazole?
3-tert-butyl-5-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazole has a molecular weight of 288.27 g/mol, XLogP of 3.27, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 126837634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).