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

C7H5BrF3N2O2- — CID 7089384

IUPAC2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetate
SMILESCc1c(Br)c(C(F)(F)F)nn1CC(=O)[O-]
InChIInChI=1S/C7H6BrF3N2O2/c1-3-5(8)6(7(9,10)11)12-13(3)2-4(14)15/h2H2,1H3,(H,14,15)/p-1
InChIKeyDHXFUPHNMRHCSK-UHFFFAOYSA-M
MW286.03 g/mol
LogP0.72
Rot. Bonds2

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

2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetate (PubChem CID 7089384) has the molecular formula C7H5BrF3N2O2- and a molecular weight of 286.03 g/mol. Its IUPAC name is 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetate.

Molecular Properties

Compound Name2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetate
PubChem CID7089384
Molecular FormulaC7H5BrF3N2O2-
Molecular Weight286.03 g/mol
Exact Mass284.95
IUPAC Name2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetate
SMILESCc1c(Br)c(C(F)(F)F)nn1CC(=O)[O-]
InChIInChI=1S/C7H6BrF3N2O2/c1-3-5(8)6(7(9,10)11)12-13(3)2-4(14)15/h2H2,1H3,(H,14,15)/p-1
InChIKeyDHXFUPHNMRHCSK-UHFFFAOYSA-M
XLogP0.72
TPSA57.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.03
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetate?
The IUPAC name of 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetate (CID 7089384) is 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetate.
What is the SMILES notation for 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetate?
The canonical SMILES for 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetate is Cc1c(Br)c(C(F)(F)F)nn1CC(=O)[O-].
What is the InChIKey of 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetate?
The InChIKey is DHXFUPHNMRHCSK-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H6BrF3N2O2/c1-3-5(8)6(7(9,10)11)12-13(3)2-4(14)15/h2H2,1H3,(H,14,15)/p-1.
What are the key properties of 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetate?
2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetate has a molecular weight of 286.03 g/mol, XLogP of 0.72, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetate is sourced from PubChem (CID 7089384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).