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

C12H12BrF3N4O3 — CID 19552652

IUPACmethyl 2-[5-[1-[4-bromo-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)c(Br)c2C)o1
InChIInChI=1S/C12H12BrF3N4O3/c1-5-9(13)10(12(14,15)16)19-20(5)6(2)11-18-17-7(23-11)4-8(21)22-3/h6H,4H2,1-3H3
InChIKeyQDFPSSNOPIGLQU-UHFFFAOYSA-N
MW397.15 g/mol
LogP2.68
Rot. Bonds4

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

methyl 2-[5-[1-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-1,3,4-oxadiazol-2-yl]acetate (PubChem CID 19552652) has the molecular formula C12H12BrF3N4O3 and a molecular weight of 397.15 g/mol. Its IUPAC name is methyl 2-[5-[1-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-1,3,4-oxadiazol-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-[1-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-1,3,4-oxadiazol-2-yl]acetate
PubChem CID19552652
Molecular FormulaC12H12BrF3N4O3
Molecular Weight397.15 g/mol
Exact Mass396.00
IUPAC Namemethyl 2-[5-[1-[4-bromo-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)c(Br)c2C)o1
InChIInChI=1S/C12H12BrF3N4O3/c1-5-9(13)10(12(14,15)16)19-20(5)6(2)11-18-17-7(23-11)4-8(21)22-3/h6H,4H2,1-3H3
InChIKeyQDFPSSNOPIGLQU-UHFFFAOYSA-N
XLogP2.68
TPSA83.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.15
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[1-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-1,3,4-oxadiazol-2-yl]acetate?
The IUPAC name of methyl 2-[5-[1-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-1,3,4-oxadiazol-2-yl]acetate (CID 19552652) is methyl 2-[5-[1-[4-bromo-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-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-1,3,4-oxadiazol-2-yl]acetate?
The canonical SMILES for methyl 2-[5-[1-[4-bromo-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)c(Br)c2C)o1.
What is the InChIKey of methyl 2-[5-[1-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-1,3,4-oxadiazol-2-yl]acetate?
The InChIKey is QDFPSSNOPIGLQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrF3N4O3/c1-5-9(13)10(12(14,15)16)19-20(5)6(2)11-18-17-7(23-11)4-8(21)22-3/h6H,4H2,1-3H3.
What are the key properties of methyl 2-[5-[1-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-1,3,4-oxadiazol-2-yl]acetate?
methyl 2-[5-[1-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-1,3,4-oxadiazol-2-yl]acetate has a molecular weight of 397.15 g/mol, XLogP of 2.68, 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-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-1,3,4-oxadiazol-2-yl]acetate is sourced from PubChem (CID 19552652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).