2-[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]acetic acid

C6H4BrF3N2O2 — CID 19576725

IUPAC2-[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(Br)c(C(F)(F)F)n1
InChIInChI=1S/C6H4BrF3N2O2/c7-3-1-12(2-4(13)14)11-5(3)6(8,9)10/h1H,2H2,(H,13,14)
InChIKeyQQMGWXGYXKPKSH-UHFFFAOYSA-N
MW273.01 g/mol
LogP1.75
Rot. Bonds2

About 2-[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]acetic acid

2-[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]acetic acid (PubChem CID 19576725) has the molecular formula C6H4BrF3N2O2 and a molecular weight of 273.01 g/mol. Its IUPAC name is 2-[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]acetic acid
PubChem CID19576725
Molecular FormulaC6H4BrF3N2O2
Molecular Weight273.01 g/mol
Exact Mass271.94
IUPAC Name2-[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(Br)c(C(F)(F)F)n1
InChIInChI=1S/C6H4BrF3N2O2/c7-3-1-12(2-4(13)14)11-5(3)6(8,9)10/h1H,2H2,(H,13,14)
InChIKeyQQMGWXGYXKPKSH-UHFFFAOYSA-N
XLogP1.75
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.01
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]acetic acid?
The IUPAC name of 2-[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]acetic acid (CID 19576725) is 2-[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]acetic acid is O=C(O)Cn1cc(Br)c(C(F)(F)F)n1.
What is the InChIKey of 2-[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]acetic acid?
The InChIKey is QQMGWXGYXKPKSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4BrF3N2O2/c7-3-1-12(2-4(13)14)11-5(3)6(8,9)10/h1H,2H2,(H,13,14).
What are the key properties of 2-[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]acetic acid?
2-[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]acetic acid has a molecular weight of 273.01 g/mol, XLogP of 1.75, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]acetic acid is sourced from PubChem (CID 19576725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).