4-(3-oxopyrazolidin-1-yl)-3-(trifluoromethyl)benzoic acid

C11H9F3N2O3 — CID 67048350

IUPAC4-(3-oxopyrazolidin-1-yl)-3-(trifluoromethyl)benzoic acid
SMILESO=C1CCN(c2ccc(C(=O)O)cc2C(F)(F)F)N1
InChIInChI=1S/C11H9F3N2O3/c12-11(13,14)7-5-6(10(18)19)1-2-8(7)16-4-3-9(17)15-16/h1-2,5H,3-4H2,(H,15,17)(H,18,19)
InChIKeyWCQCUCFGVGBRRJ-UHFFFAOYSA-N
MW274.20 g/mol
LogP1.64
Rot. Bonds2

About 4-(3-oxopyrazolidin-1-yl)-3-(trifluoromethyl)benzoic acid

4-(3-oxopyrazolidin-1-yl)-3-(trifluoromethyl)benzoic acid (PubChem CID 67048350) has the molecular formula C11H9F3N2O3 and a molecular weight of 274.20 g/mol. Its IUPAC name is 4-(3-oxopyrazolidin-1-yl)-3-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name4-(3-oxopyrazolidin-1-yl)-3-(trifluoromethyl)benzoic acid
PubChem CID67048350
Molecular FormulaC11H9F3N2O3
Molecular Weight274.20 g/mol
Exact Mass274.06
IUPAC Name4-(3-oxopyrazolidin-1-yl)-3-(trifluoromethyl)benzoic acid
SMILESO=C1CCN(c2ccc(C(=O)O)cc2C(F)(F)F)N1
InChIInChI=1S/C11H9F3N2O3/c12-11(13,14)7-5-6(10(18)19)1-2-8(7)16-4-3-9(17)15-16/h1-2,5H,3-4H2,(H,15,17)(H,18,19)
InChIKeyWCQCUCFGVGBRRJ-UHFFFAOYSA-N
XLogP1.64
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.20
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3-oxopyrazolidin-1-yl)-3-(trifluoromethyl)benzoic acid?
The IUPAC name of 4-(3-oxopyrazolidin-1-yl)-3-(trifluoromethyl)benzoic acid (CID 67048350) is 4-(3-oxopyrazolidin-1-yl)-3-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 4-(3-oxopyrazolidin-1-yl)-3-(trifluoromethyl)benzoic acid?
The canonical SMILES for 4-(3-oxopyrazolidin-1-yl)-3-(trifluoromethyl)benzoic acid is O=C1CCN(c2ccc(C(=O)O)cc2C(F)(F)F)N1.
What is the InChIKey of 4-(3-oxopyrazolidin-1-yl)-3-(trifluoromethyl)benzoic acid?
The InChIKey is WCQCUCFGVGBRRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N2O3/c12-11(13,14)7-5-6(10(18)19)1-2-8(7)16-4-3-9(17)15-16/h1-2,5H,3-4H2,(H,15,17)(H,18,19).
What are the key properties of 4-(3-oxopyrazolidin-1-yl)-3-(trifluoromethyl)benzoic acid?
4-(3-oxopyrazolidin-1-yl)-3-(trifluoromethyl)benzoic acid has a molecular weight of 274.20 g/mol, XLogP of 1.64, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-oxopyrazolidin-1-yl)-3-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 67048350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).