2-[3-oxo-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]acetic acid

C12H9F3N2O3 — CID 115068704

IUPAC2-[3-oxo-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]acetic acid
SMILESO=C(O)Cc1c[nH]n(-c2cccc(C(F)(F)F)c2)c1=O
InChIInChI=1S/C12H9F3N2O3/c13-12(14,15)8-2-1-3-9(5-8)17-11(20)7(6-16-17)4-10(18)19/h1-3,5-6,16H,4H2,(H,18,19)
InChIKeyXITHFGLUPTWWDG-UHFFFAOYSA-N
MW286.21 g/mol
LogP1.81
Rot. Bonds3

About 2-[3-oxo-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]acetic acid

2-[3-oxo-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]acetic acid (PubChem CID 115068704) has the molecular formula C12H9F3N2O3 and a molecular weight of 286.21 g/mol. Its IUPAC name is 2-[3-oxo-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[3-oxo-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]acetic acid
PubChem CID115068704
Molecular FormulaC12H9F3N2O3
Molecular Weight286.21 g/mol
Exact Mass286.06
IUPAC Name2-[3-oxo-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]acetic acid
SMILESO=C(O)Cc1c[nH]n(-c2cccc(C(F)(F)F)c2)c1=O
InChIInChI=1S/C12H9F3N2O3/c13-12(14,15)8-2-1-3-9(5-8)17-11(20)7(6-16-17)4-10(18)19/h1-3,5-6,16H,4H2,(H,18,19)
InChIKeyXITHFGLUPTWWDG-UHFFFAOYSA-N
XLogP1.81
TPSA75.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.21
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[3-oxo-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(hydroxymethyl)-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
CID 115068747
4-(hydroxymethyl)-5-methyl-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
CID 117123353
5-tert-butyl-4-(hydroxymethyl)-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
CID 117123765
4-(2-aminoethyl)-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
CID 115068762
5-acetyl-3-[3-(trifluoromethyl)phenyl]-1H-pyrimidine-2,4-dione
CID 80649586
5-bromo-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid
CID 143779393
5-(difluoromethyl)-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
CID 66022293
5-bromo-2-[3-(trifluoromethyl)phenyl]-1H-pyridazine-3,6-dione
CID 20513822
2-[3-(4-tert-butylphenyl)-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetic acid
CID 10982289
2-[4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-4-yl]acetic acid
CID 115064614
6-acetyl-3-oxo-2-[3-(trifluoromethyl)phenyl]pyridazine-4-carboxylic acid
CID 100785698
4-(aminomethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrazol-3-one
CID 115068830

Frequently Asked Questions

What is the IUPAC name of 2-[3-oxo-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]acetic acid?
The IUPAC name of 2-[3-oxo-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]acetic acid (CID 115068704) is 2-[3-oxo-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[3-oxo-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[3-oxo-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]acetic acid is O=C(O)Cc1c[nH]n(-c2cccc(C(F)(F)F)c2)c1=O.
What is the InChIKey of 2-[3-oxo-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]acetic acid?
The InChIKey is XITHFGLUPTWWDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N2O3/c13-12(14,15)8-2-1-3-9(5-8)17-11(20)7(6-16-17)4-10(18)19/h1-3,5-6,16H,4H2,(H,18,19).
What are the key properties of 2-[3-oxo-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]acetic acid?
2-[3-oxo-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]acetic acid has a molecular weight of 286.21 g/mol, XLogP of 1.81, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-oxo-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]acetic acid is sourced from PubChem (CID 115068704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).