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

C12H13BrF2N4O3 — CID 19554621

IUPACmethyl 2-[5-[1-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]ethyl]-1,3,4-oxadiazol-2-yl]acetate
SMILESCOC(=O)Cc1nnc(C(C)n2nc(C(F)F)c(Br)c2C)o1
InChIInChI=1S/C12H13BrF2N4O3/c1-5-9(13)10(11(14)15)18-19(5)6(2)12-17-16-7(22-12)4-8(20)21-3/h6,11H,4H2,1-3H3
InChIKeyNNJJVXMGGNYPFC-UHFFFAOYSA-N
MW379.16 g/mol
LogP2.60
Rot. Bonds5

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

methyl 2-[5-[1-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]ethyl]-1,3,4-oxadiazol-2-yl]acetate (PubChem CID 19554621) has the molecular formula C12H13BrF2N4O3 and a molecular weight of 379.16 g/mol. Its IUPAC name is methyl 2-[5-[1-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]ethyl]-1,3,4-oxadiazol-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-[1-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]ethyl]-1,3,4-oxadiazol-2-yl]acetate
PubChem CID19554621
Molecular FormulaC12H13BrF2N4O3
Molecular Weight379.16 g/mol
Exact Mass378.01
IUPAC Namemethyl 2-[5-[1-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]ethyl]-1,3,4-oxadiazol-2-yl]acetate
SMILESCOC(=O)Cc1nnc(C(C)n2nc(C(F)F)c(Br)c2C)o1
InChIInChI=1S/C12H13BrF2N4O3/c1-5-9(13)10(11(14)15)18-19(5)6(2)12-17-16-7(22-12)4-8(20)21-3/h6,11H,4H2,1-3H3
InChIKeyNNJJVXMGGNYPFC-UHFFFAOYSA-N
XLogP2.60
TPSA83.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.16
LogP ≤ 52.60
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-3-(difluoromethyl)-5-methylpyrazol-1-yl]ethyl]-1,3,4-oxadiazol-2-yl]acetate?
The IUPAC name of methyl 2-[5-[1-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]ethyl]-1,3,4-oxadiazol-2-yl]acetate (CID 19554621) is methyl 2-[5-[1-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]ethyl]-1,3,4-oxadiazol-2-yl]acetate.
What is the SMILES notation for methyl 2-[5-[1-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]ethyl]-1,3,4-oxadiazol-2-yl]acetate?
The canonical SMILES for methyl 2-[5-[1-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]ethyl]-1,3,4-oxadiazol-2-yl]acetate is COC(=O)Cc1nnc(C(C)n2nc(C(F)F)c(Br)c2C)o1.
What is the InChIKey of methyl 2-[5-[1-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]ethyl]-1,3,4-oxadiazol-2-yl]acetate?
The InChIKey is NNJJVXMGGNYPFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrF2N4O3/c1-5-9(13)10(11(14)15)18-19(5)6(2)12-17-16-7(22-12)4-8(20)21-3/h6,11H,4H2,1-3H3.
What are the key properties of methyl 2-[5-[1-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]ethyl]-1,3,4-oxadiazol-2-yl]acetate?
methyl 2-[5-[1-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]ethyl]-1,3,4-oxadiazol-2-yl]acetate has a molecular weight of 379.16 g/mol, XLogP of 2.60, 5 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-3-(difluoromethyl)-5-methylpyrazol-1-yl]ethyl]-1,3,4-oxadiazol-2-yl]acetate is sourced from PubChem (CID 19554621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).