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

C12H13F3N4O3 — CID 19552501

IUPACmethyl 2-[5-[1-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-1,3,4-oxadiazol-2-yl]acetate
SMILESCOC(=O)Cc1nnc(C(C)n2nc(C(F)(F)F)cc2C)o1
InChIInChI=1S/C12H13F3N4O3/c1-6-4-8(12(13,14)15)18-19(6)7(2)11-17-16-9(22-11)5-10(20)21-3/h4,7H,5H2,1-3H3
InChIKeyAZZFOANWAAASRQ-UHFFFAOYSA-N
MW318.26 g/mol
LogP1.92
Rot. Bonds4

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

methyl 2-[5-[1-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-1,3,4-oxadiazol-2-yl]acetate (PubChem CID 19552501) has the molecular formula C12H13F3N4O3 and a molecular weight of 318.26 g/mol. Its IUPAC name is methyl 2-[5-[1-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-1,3,4-oxadiazol-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-[1-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-1,3,4-oxadiazol-2-yl]acetate
PubChem CID19552501
Molecular FormulaC12H13F3N4O3
Molecular Weight318.26 g/mol
Exact Mass318.09
IUPAC Namemethyl 2-[5-[1-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-1,3,4-oxadiazol-2-yl]acetate
SMILESCOC(=O)Cc1nnc(C(C)n2nc(C(F)(F)F)cc2C)o1
InChIInChI=1S/C12H13F3N4O3/c1-6-4-8(12(13,14)15)18-19(6)7(2)11-17-16-9(22-11)5-10(20)21-3/h4,7H,5H2,1-3H3
InChIKeyAZZFOANWAAASRQ-UHFFFAOYSA-N
XLogP1.92
TPSA83.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.26
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butanoate
CID 126964813
methyl 2-[5-[[3-(difluoromethyl)-5-methylpyrazol-1-yl]methyl]-1,3,4-oxadiazol-2-yl]acetate
CID 19552372
N-(2-methylpropyl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide
CID 19534685
2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butanoic acid
CID 19576698
(2S)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanehydrazide
CID 7026272
methyl 2-[5-[3-(2,2,2-trifluoroethoxymethyl)phenyl]-1,3,4-oxadiazol-2-yl]acetate
CID 19542538
2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-prop-2-enylpropanamide
CID 19534633
2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-5-[1-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]-1,3,4-oxadiazole
CID 19552764
N-[2-(diethylamino)ethyl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide
CID 19534882
methyl 2-[5-(1-ethyl-5-methylpyrazol-4-yl)-1,3,4-oxadiazol-2-yl]acetate
CID 19542381
N-cyclopentyl-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide
CID 4772164
N'-hydroxy-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butanimidamide
CID 66509602

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[1-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-1,3,4-oxadiazol-2-yl]acetate?
The IUPAC name of methyl 2-[5-[1-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-1,3,4-oxadiazol-2-yl]acetate (CID 19552501) is methyl 2-[5-[1-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-1,3,4-oxadiazol-2-yl]acetate.
What is the SMILES notation for methyl 2-[5-[1-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-1,3,4-oxadiazol-2-yl]acetate?
The canonical SMILES for methyl 2-[5-[1-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-1,3,4-oxadiazol-2-yl]acetate is COC(=O)Cc1nnc(C(C)n2nc(C(F)(F)F)cc2C)o1.
What is the InChIKey of methyl 2-[5-[1-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-1,3,4-oxadiazol-2-yl]acetate?
The InChIKey is AZZFOANWAAASRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N4O3/c1-6-4-8(12(13,14)15)18-19(6)7(2)11-17-16-9(22-11)5-10(20)21-3/h4,7H,5H2,1-3H3.
What are the key properties of methyl 2-[5-[1-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-1,3,4-oxadiazol-2-yl]acetate?
methyl 2-[5-[1-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-1,3,4-oxadiazol-2-yl]acetate has a molecular weight of 318.26 g/mol, XLogP of 1.92, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-[1-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-1,3,4-oxadiazol-2-yl]acetate is sourced from PubChem (CID 19552501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).