2-[4-chloro-2-(trifluoromethyl)phenyl]-3-oxo-1H-pyrazole-5-carboxylic acid

C11H6ClF3N2O3 — CID 99988268

IUPAC2-[4-chloro-2-(trifluoromethyl)phenyl]-3-oxo-1H-pyrazole-5-carboxylic acid
SMILESO=C(O)c1cc(=O)n(-c2ccc(Cl)cc2C(F)(F)F)[nH]1
InChIInChI=1S/C11H6ClF3N2O3/c12-5-1-2-8(6(3-5)11(13,14)15)17-9(18)4-7(16-17)10(19)20/h1-4,16H,(H,19,20)
InChIKeyQIGYLCHICYGTKV-UHFFFAOYSA-N
MW306.63 g/mol
LogP2.54
Rot. Bonds2

About 2-[4-chloro-2-(trifluoromethyl)phenyl]-3-oxo-1H-pyrazole-5-carboxylic acid

2-[4-chloro-2-(trifluoromethyl)phenyl]-3-oxo-1H-pyrazole-5-carboxylic acid (PubChem CID 99988268) has the molecular formula C11H6ClF3N2O3 and a molecular weight of 306.63 g/mol. Its IUPAC name is 2-[4-chloro-2-(trifluoromethyl)phenyl]-3-oxo-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[4-chloro-2-(trifluoromethyl)phenyl]-3-oxo-1H-pyrazole-5-carboxylic acid
PubChem CID99988268
Molecular FormulaC11H6ClF3N2O3
Molecular Weight306.63 g/mol
Exact Mass306.00
IUPAC Name2-[4-chloro-2-(trifluoromethyl)phenyl]-3-oxo-1H-pyrazole-5-carboxylic acid
SMILESO=C(O)c1cc(=O)n(-c2ccc(Cl)cc2C(F)(F)F)[nH]1
InChIInChI=1S/C11H6ClF3N2O3/c12-5-1-2-8(6(3-5)11(13,14)15)17-9(18)4-7(16-17)10(19)20/h1-4,16H,(H,19,20)
InChIKeyQIGYLCHICYGTKV-UHFFFAOYSA-N
XLogP2.54
TPSA75.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.63
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-(trifluoromethyl)phenyl]-3-oxo-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 2-[4-chloro-2-(trifluoromethyl)phenyl]-3-oxo-1H-pyrazole-5-carboxylic acid (CID 99988268) is 2-[4-chloro-2-(trifluoromethyl)phenyl]-3-oxo-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 2-[4-chloro-2-(trifluoromethyl)phenyl]-3-oxo-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 2-[4-chloro-2-(trifluoromethyl)phenyl]-3-oxo-1H-pyrazole-5-carboxylic acid is O=C(O)c1cc(=O)n(-c2ccc(Cl)cc2C(F)(F)F)[nH]1.
What is the InChIKey of 2-[4-chloro-2-(trifluoromethyl)phenyl]-3-oxo-1H-pyrazole-5-carboxylic acid?
The InChIKey is QIGYLCHICYGTKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6ClF3N2O3/c12-5-1-2-8(6(3-5)11(13,14)15)17-9(18)4-7(16-17)10(19)20/h1-4,16H,(H,19,20).
What are the key properties of 2-[4-chloro-2-(trifluoromethyl)phenyl]-3-oxo-1H-pyrazole-5-carboxylic acid?
2-[4-chloro-2-(trifluoromethyl)phenyl]-3-oxo-1H-pyrazole-5-carboxylic acid has a molecular weight of 306.63 g/mol, XLogP of 2.54, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-(trifluoromethyl)phenyl]-3-oxo-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 99988268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).