1-[2-oxo-2-[2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]ethyl]pyrazole-4-carboxylic acid

C17H16F3N3O3 — CID 146108561

IUPAC1-[2-oxo-2-[2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]ethyl]pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(CC(=O)N2CCCC2c2ccccc2C(F)(F)F)c1
InChIInChI=1S/C17H16F3N3O3/c18-17(19,20)13-5-2-1-4-12(13)14-6-3-7-23(14)15(24)10-22-9-11(8-21-22)16(25)26/h1-2,4-5,8-9,14H,3,6-7,10H2,(H,25,26)
InChIKeyJDLIKSHOONQOIL-UHFFFAOYSA-N
MW367.33 g/mol
LogP2.96
Rot. Bonds4

About 1-[2-oxo-2-[2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]ethyl]pyrazole-4-carboxylic acid

1-[2-oxo-2-[2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]ethyl]pyrazole-4-carboxylic acid (PubChem CID 146108561) has the molecular formula C17H16F3N3O3 and a molecular weight of 367.33 g/mol. Its IUPAC name is 1-[2-oxo-2-[2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]ethyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-oxo-2-[2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]ethyl]pyrazole-4-carboxylic acid
PubChem CID146108561
Molecular FormulaC17H16F3N3O3
Molecular Weight367.33 g/mol
Exact Mass367.11
IUPAC Name1-[2-oxo-2-[2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]ethyl]pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(CC(=O)N2CCCC2c2ccccc2C(F)(F)F)c1
InChIInChI=1S/C17H16F3N3O3/c18-17(19,20)13-5-2-1-4-12(13)14-6-3-7-23(14)15(24)10-22-9-11(8-21-22)16(25)26/h1-2,4-5,8-9,14H,3,6-7,10H2,(H,25,26)
InChIKeyJDLIKSHOONQOIL-UHFFFAOYSA-N
XLogP2.96
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.33
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-oxo-2-[2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]ethyl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[2-oxo-2-[2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]ethyl]pyrazole-4-carboxylic acid (CID 146108561) is 1-[2-oxo-2-[2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]ethyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-oxo-2-[2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]ethyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[2-oxo-2-[2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]ethyl]pyrazole-4-carboxylic acid is O=C(O)c1cnn(CC(=O)N2CCCC2c2ccccc2C(F)(F)F)c1.
What is the InChIKey of 1-[2-oxo-2-[2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]ethyl]pyrazole-4-carboxylic acid?
The InChIKey is JDLIKSHOONQOIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N3O3/c18-17(19,20)13-5-2-1-4-12(13)14-6-3-7-23(14)15(24)10-22-9-11(8-21-22)16(25)26/h1-2,4-5,8-9,14H,3,6-7,10H2,(H,25,26).
What are the key properties of 1-[2-oxo-2-[2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]ethyl]pyrazole-4-carboxylic acid?
1-[2-oxo-2-[2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]ethyl]pyrazole-4-carboxylic acid has a molecular weight of 367.33 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-oxo-2-[2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]ethyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 146108561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).