methyl 2-[5-bromo-3-(trifluoromethyl)pyrazol-1-yl]acetate

C7H6BrF3N2O2 — CID 90281248

IUPACmethyl 2-[5-bromo-3-(trifluoromethyl)pyrazol-1-yl]acetate
SMILESCOC(=O)Cn1nc(C(F)(F)F)cc1Br
InChIInChI=1S/C7H6BrF3N2O2/c1-15-6(14)3-13-5(8)2-4(12-13)7(9,10)11/h2H,3H2,1H3
InChIKeyATMFXCDABOVUDJ-UHFFFAOYSA-N
MW287.04 g/mol
LogP1.84
Rot. Bonds2

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

methyl 2-[5-bromo-3-(trifluoromethyl)pyrazol-1-yl]acetate (PubChem CID 90281248) has the molecular formula C7H6BrF3N2O2 and a molecular weight of 287.04 g/mol. Its IUPAC name is methyl 2-[5-bromo-3-(trifluoromethyl)pyrazol-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-bromo-3-(trifluoromethyl)pyrazol-1-yl]acetate
PubChem CID90281248
Molecular FormulaC7H6BrF3N2O2
Molecular Weight287.04 g/mol
Exact Mass285.96
IUPAC Namemethyl 2-[5-bromo-3-(trifluoromethyl)pyrazol-1-yl]acetate
SMILESCOC(=O)Cn1nc(C(F)(F)F)cc1Br
InChIInChI=1S/C7H6BrF3N2O2/c1-15-6(14)3-13-5(8)2-4(12-13)7(9,10)11/h2H,3H2,1H3
InChIKeyATMFXCDABOVUDJ-UHFFFAOYSA-N
XLogP1.84
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.04
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-bromo-3-(trifluoromethyl)pyrazol-1-yl]acetate?
The IUPAC name of methyl 2-[5-bromo-3-(trifluoromethyl)pyrazol-1-yl]acetate (CID 90281248) is methyl 2-[5-bromo-3-(trifluoromethyl)pyrazol-1-yl]acetate.
What is the SMILES notation for methyl 2-[5-bromo-3-(trifluoromethyl)pyrazol-1-yl]acetate?
The canonical SMILES for methyl 2-[5-bromo-3-(trifluoromethyl)pyrazol-1-yl]acetate is COC(=O)Cn1nc(C(F)(F)F)cc1Br.
What is the InChIKey of methyl 2-[5-bromo-3-(trifluoromethyl)pyrazol-1-yl]acetate?
The InChIKey is ATMFXCDABOVUDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BrF3N2O2/c1-15-6(14)3-13-5(8)2-4(12-13)7(9,10)11/h2H,3H2,1H3.
What are the key properties of methyl 2-[5-bromo-3-(trifluoromethyl)pyrazol-1-yl]acetate?
methyl 2-[5-bromo-3-(trifluoromethyl)pyrazol-1-yl]acetate has a molecular weight of 287.04 g/mol, XLogP of 1.84, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-bromo-3-(trifluoromethyl)pyrazol-1-yl]acetate is sourced from PubChem (CID 90281248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).