3-oxo-2-[3-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxylic acid

C11H7F3N2O3 — CID 83557584

IUPAC3-oxo-2-[3-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxylic acid
SMILESO=C(O)c1cc(=O)n(-c2cccc(C(F)(F)F)c2)[nH]1
InChIInChI=1S/C11H7F3N2O3/c12-11(13,14)6-2-1-3-7(4-6)16-9(17)5-8(15-16)10(18)19/h1-5,15H,(H,18,19)
InChIKeyQMZPKNHOZXIYQC-UHFFFAOYSA-N
MW272.18 g/mol
LogP1.88
Rot. Bonds2

About 3-oxo-2-[3-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxylic acid

3-oxo-2-[3-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxylic acid (PubChem CID 83557584) has the molecular formula C11H7F3N2O3 and a molecular weight of 272.18 g/mol. Its IUPAC name is 3-oxo-2-[3-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-oxo-2-[3-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxylic acid
PubChem CID83557584
Molecular FormulaC11H7F3N2O3
Molecular Weight272.18 g/mol
Exact Mass272.04
IUPAC Name3-oxo-2-[3-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxylic acid
SMILESO=C(O)c1cc(=O)n(-c2cccc(C(F)(F)F)c2)[nH]1
InChIInChI=1S/C11H7F3N2O3/c12-11(13,14)6-2-1-3-7(4-6)16-9(17)5-8(15-16)10(18)19/h1-5,15H,(H,18,19)
InChIKeyQMZPKNHOZXIYQC-UHFFFAOYSA-N
XLogP1.88
TPSA75.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.18
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-oxo-2-[3-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 3-oxo-2-[3-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxylic acid (CID 83557584) is 3-oxo-2-[3-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-oxo-2-[3-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 3-oxo-2-[3-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxylic acid is O=C(O)c1cc(=O)n(-c2cccc(C(F)(F)F)c2)[nH]1.
What is the InChIKey of 3-oxo-2-[3-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxylic acid?
The InChIKey is QMZPKNHOZXIYQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F3N2O3/c12-11(13,14)6-2-1-3-7(4-6)16-9(17)5-8(15-16)10(18)19/h1-5,15H,(H,18,19).
What are the key properties of 3-oxo-2-[3-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxylic acid?
3-oxo-2-[3-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxylic acid has a molecular weight of 272.18 g/mol, XLogP of 1.88, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-2-[3-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 83557584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).