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

C7H6BrF3N2O2 — CID 1268293

IUPAC2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid
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)
InChIKeyDHXFUPHNMRHCSK-UHFFFAOYSA-N
MW287.04 g/mol
LogP2.06
Rot. Bonds2

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

2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid (PubChem CID 1268293) has the molecular formula C7H6BrF3N2O2 and a molecular weight of 287.04 g/mol. Its IUPAC name is 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid
PubChem CID1268293
Molecular FormulaC7H6BrF3N2O2
Molecular Weight287.04 g/mol
Exact Mass285.96
IUPAC Name2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid
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)
InChIKeyDHXFUPHNMRHCSK-UHFFFAOYSA-N
XLogP2.06
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.04
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid?
The IUPAC name of 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid (CID 1268293) is 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid 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]acetic acid?
The InChIKey is DHXFUPHNMRHCSK-UHFFFAOYSA-N. 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).
What are the key properties of 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid?
2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid has a molecular weight of 287.04 g/mol, XLogP of 2.06, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid is sourced from PubChem (CID 1268293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).