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

C8H8BrF3N2O2 — CID 174608561

IUPAC2-[5-bromo-3-(trifluoromethyl)pyrazol-1-yl]ethyl acetate
SMILESCC(=O)OCCn1nc(C(F)(F)F)cc1Br
InChIInChI=1S/C8H8BrF3N2O2/c1-5(15)16-3-2-14-7(9)4-6(13-14)8(10,11)12/h4H,2-3H2,1H3
InChIKeyHTCBEWUBRDQMCT-UHFFFAOYSA-N
MW301.06 g/mol
LogP2.23
Rot. Bonds3

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

2-[5-bromo-3-(trifluoromethyl)pyrazol-1-yl]ethyl acetate (PubChem CID 174608561) has the molecular formula C8H8BrF3N2O2 and a molecular weight of 301.06 g/mol. Its IUPAC name is 2-[5-bromo-3-(trifluoromethyl)pyrazol-1-yl]ethyl acetate.

Molecular Properties

Compound Name2-[5-bromo-3-(trifluoromethyl)pyrazol-1-yl]ethyl acetate
PubChem CID174608561
Molecular FormulaC8H8BrF3N2O2
Molecular Weight301.06 g/mol
Exact Mass299.97
IUPAC Name2-[5-bromo-3-(trifluoromethyl)pyrazol-1-yl]ethyl acetate
SMILESCC(=O)OCCn1nc(C(F)(F)F)cc1Br
InChIInChI=1S/C8H8BrF3N2O2/c1-5(15)16-3-2-14-7(9)4-6(13-14)8(10,11)12/h4H,2-3H2,1H3
InChIKeyHTCBEWUBRDQMCT-UHFFFAOYSA-N
XLogP2.23
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.06
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-3-(trifluoromethyl)pyrazol-1-yl]ethyl acetate?
The IUPAC name of 2-[5-bromo-3-(trifluoromethyl)pyrazol-1-yl]ethyl acetate (CID 174608561) is 2-[5-bromo-3-(trifluoromethyl)pyrazol-1-yl]ethyl acetate.
What is the SMILES notation for 2-[5-bromo-3-(trifluoromethyl)pyrazol-1-yl]ethyl acetate?
The canonical SMILES for 2-[5-bromo-3-(trifluoromethyl)pyrazol-1-yl]ethyl acetate is CC(=O)OCCn1nc(C(F)(F)F)cc1Br.
What is the InChIKey of 2-[5-bromo-3-(trifluoromethyl)pyrazol-1-yl]ethyl acetate?
The InChIKey is HTCBEWUBRDQMCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrF3N2O2/c1-5(15)16-3-2-14-7(9)4-6(13-14)8(10,11)12/h4H,2-3H2,1H3.
What are the key properties of 2-[5-bromo-3-(trifluoromethyl)pyrazol-1-yl]ethyl acetate?
2-[5-bromo-3-(trifluoromethyl)pyrazol-1-yl]ethyl acetate has a molecular weight of 301.06 g/mol, XLogP of 2.23, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-3-(trifluoromethyl)pyrazol-1-yl]ethyl acetate is sourced from PubChem (CID 174608561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).