3-oxo-2-(3,3,3-trifluoropropyl)-1H-pyrazole-5-carboxylic acid

C7H7F3N2O3 — CID 118141449

IUPAC3-oxo-2-(3,3,3-trifluoropropyl)-1H-pyrazole-5-carboxylic acid
SMILESO=C(O)c1cc(=O)n(CCC(F)(F)F)[nH]1
InChIInChI=1S/C7H7F3N2O3/c8-7(9,10)1-2-12-5(13)3-4(11-12)6(14)15/h3,11H,1-2H2,(H,14,15)
InChIKeyURSPKCZEKRFHJM-UHFFFAOYSA-N
MW224.14 g/mol
LogP0.83
Rot. Bonds3

About 3-oxo-2-(3,3,3-trifluoropropyl)-1H-pyrazole-5-carboxylic acid

3-oxo-2-(3,3,3-trifluoropropyl)-1H-pyrazole-5-carboxylic acid (PubChem CID 118141449) has the molecular formula C7H7F3N2O3 and a molecular weight of 224.14 g/mol. Its IUPAC name is 3-oxo-2-(3,3,3-trifluoropropyl)-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-oxo-2-(3,3,3-trifluoropropyl)-1H-pyrazole-5-carboxylic acid
PubChem CID118141449
Molecular FormulaC7H7F3N2O3
Molecular Weight224.14 g/mol
Exact Mass224.04
IUPAC Name3-oxo-2-(3,3,3-trifluoropropyl)-1H-pyrazole-5-carboxylic acid
SMILESO=C(O)c1cc(=O)n(CCC(F)(F)F)[nH]1
InChIInChI=1S/C7H7F3N2O3/c8-7(9,10)1-2-12-5(13)3-4(11-12)6(14)15/h3,11H,1-2H2,(H,14,15)
InChIKeyURSPKCZEKRFHJM-UHFFFAOYSA-N
XLogP0.83
TPSA75.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.14
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-oxo-2-(3,3,3-trifluoropropyl)-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 3-oxo-2-(3,3,3-trifluoropropyl)-1H-pyrazole-5-carboxylic acid (CID 118141449) is 3-oxo-2-(3,3,3-trifluoropropyl)-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-oxo-2-(3,3,3-trifluoropropyl)-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 3-oxo-2-(3,3,3-trifluoropropyl)-1H-pyrazole-5-carboxylic acid is O=C(O)c1cc(=O)n(CCC(F)(F)F)[nH]1.
What is the InChIKey of 3-oxo-2-(3,3,3-trifluoropropyl)-1H-pyrazole-5-carboxylic acid?
The InChIKey is URSPKCZEKRFHJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F3N2O3/c8-7(9,10)1-2-12-5(13)3-4(11-12)6(14)15/h3,11H,1-2H2,(H,14,15).
What are the key properties of 3-oxo-2-(3,3,3-trifluoropropyl)-1H-pyrazole-5-carboxylic acid?
3-oxo-2-(3,3,3-trifluoropropyl)-1H-pyrazole-5-carboxylic acid has a molecular weight of 224.14 g/mol, XLogP of 0.83, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-2-(3,3,3-trifluoropropyl)-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 118141449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).