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

C11H7F3N2O4 — CID 137000028

IUPAC3-hydroxy-5-oxo-2-[2-(trifluoromethyl)phenyl]-1H-pyrazole-4-carboxylic acid
SMILESO=C(O)c1c(O)n(-c2ccccc2C(F)(F)F)[nH]c1=O
InChIInChI=1S/C11H7F3N2O4/c12-11(13,14)5-3-1-2-4-6(5)16-9(18)7(10(19)20)8(17)15-16/h1-4,18H,(H,15,17)(H,19,20)
InChIKeyPHQCAMGOQTYKGO-UHFFFAOYSA-N
MW288.18 g/mol
LogP1.59
Rot. Bonds2

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

3-hydroxy-5-oxo-2-[2-(trifluoromethyl)phenyl]-1H-pyrazole-4-carboxylic acid (PubChem CID 137000028) has the molecular formula C11H7F3N2O4 and a molecular weight of 288.18 g/mol. Its IUPAC name is 3-hydroxy-5-oxo-2-[2-(trifluoromethyl)phenyl]-1H-pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name3-hydroxy-5-oxo-2-[2-(trifluoromethyl)phenyl]-1H-pyrazole-4-carboxylic acid
PubChem CID137000028
Molecular FormulaC11H7F3N2O4
Molecular Weight288.18 g/mol
Exact Mass288.04
IUPAC Name3-hydroxy-5-oxo-2-[2-(trifluoromethyl)phenyl]-1H-pyrazole-4-carboxylic acid
SMILESO=C(O)c1c(O)n(-c2ccccc2C(F)(F)F)[nH]c1=O
InChIInChI=1S/C11H7F3N2O4/c12-11(13,14)5-3-1-2-4-6(5)16-9(18)7(10(19)20)8(17)15-16/h1-4,18H,(H,15,17)(H,19,20)
InChIKeyPHQCAMGOQTYKGO-UHFFFAOYSA-N
XLogP1.59
TPSA95.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.18
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-5-oxo-2-[2-(trifluoromethyl)phenyl]-1H-pyrazole-4-carboxylic acid?
The IUPAC name of 3-hydroxy-5-oxo-2-[2-(trifluoromethyl)phenyl]-1H-pyrazole-4-carboxylic acid (CID 137000028) is 3-hydroxy-5-oxo-2-[2-(trifluoromethyl)phenyl]-1H-pyrazole-4-carboxylic acid.
What is the SMILES notation for 3-hydroxy-5-oxo-2-[2-(trifluoromethyl)phenyl]-1H-pyrazole-4-carboxylic acid?
The canonical SMILES for 3-hydroxy-5-oxo-2-[2-(trifluoromethyl)phenyl]-1H-pyrazole-4-carboxylic acid is O=C(O)c1c(O)n(-c2ccccc2C(F)(F)F)[nH]c1=O.
What is the InChIKey of 3-hydroxy-5-oxo-2-[2-(trifluoromethyl)phenyl]-1H-pyrazole-4-carboxylic acid?
The InChIKey is PHQCAMGOQTYKGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F3N2O4/c12-11(13,14)5-3-1-2-4-6(5)16-9(18)7(10(19)20)8(17)15-16/h1-4,18H,(H,15,17)(H,19,20).
What are the key properties of 3-hydroxy-5-oxo-2-[2-(trifluoromethyl)phenyl]-1H-pyrazole-4-carboxylic acid?
3-hydroxy-5-oxo-2-[2-(trifluoromethyl)phenyl]-1H-pyrazole-4-carboxylic acid has a molecular weight of 288.18 g/mol, XLogP of 1.59, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-5-oxo-2-[2-(trifluoromethyl)phenyl]-1H-pyrazole-4-carboxylic acid is sourced from PubChem (CID 137000028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).