5-oxo-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolidine-3-carboxylic acid

C10H10F3N3O3 — CID 102551376

IUPAC5-oxo-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CC(=O)N(c2cnn(CC(F)(F)F)c2)C1
InChIInChI=1S/C10H10F3N3O3/c11-10(12,13)5-15-4-7(2-14-15)16-3-6(9(18)19)1-8(16)17/h2,4,6H,1,3,5H2,(H,18,19)
InChIKeyBNGYRMPXEFHWMD-UHFFFAOYSA-N
MW277.20 g/mol
LogP0.88
Rot. Bonds3

About 5-oxo-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolidine-3-carboxylic acid

5-oxo-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolidine-3-carboxylic acid (PubChem CID 102551376) has the molecular formula C10H10F3N3O3 and a molecular weight of 277.20 g/mol. Its IUPAC name is 5-oxo-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name5-oxo-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolidine-3-carboxylic acid
PubChem CID102551376
Molecular FormulaC10H10F3N3O3
Molecular Weight277.20 g/mol
Exact Mass277.07
IUPAC Name5-oxo-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CC(=O)N(c2cnn(CC(F)(F)F)c2)C1
InChIInChI=1S/C10H10F3N3O3/c11-10(12,13)5-15-4-7(2-14-15)16-3-6(9(18)19)1-8(16)17/h2,4,6H,1,3,5H2,(H,18,19)
InChIKeyBNGYRMPXEFHWMD-UHFFFAOYSA-N
XLogP0.88
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.20
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-oxo-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 5-oxo-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolidine-3-carboxylic acid (CID 102551376) is 5-oxo-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 5-oxo-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 5-oxo-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolidine-3-carboxylic acid is O=C(O)C1CC(=O)N(c2cnn(CC(F)(F)F)c2)C1.
What is the InChIKey of 5-oxo-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolidine-3-carboxylic acid?
The InChIKey is BNGYRMPXEFHWMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3N3O3/c11-10(12,13)5-15-4-7(2-14-15)16-3-6(9(18)19)1-8(16)17/h2,4,6H,1,3,5H2,(H,18,19).
What are the key properties of 5-oxo-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolidine-3-carboxylic acid?
5-oxo-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolidine-3-carboxylic acid has a molecular weight of 277.20 g/mol, XLogP of 0.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 102551376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).