(2S,3S)-2-(1,5-dimethylpyrazol-4-yl)-5-oxo-1-(3,3,3-trifluoro-2-hydroxypropyl)pyrrolidine-3-carboxylic acid

C13H16F3N3O4 — CID 167906478

IUPAC(2S,3S)-2-(1,5-dimethylpyrazol-4-yl)-5-oxo-1-(3,3,3-trifluoro-2-hydroxypropyl)pyrrolidine-3-carboxylic acid
SMILESCc1c([C@@H]2[C@@H](C(=O)O)CC(=O)N2CC(O)C(F)(F)F)cnn1C
InChIInChI=1S/C13H16F3N3O4/c1-6-8(4-17-18(6)2)11-7(12(22)23)3-10(21)19(11)5-9(20)13(14,15)16/h4,7,9,11,20H,3,5H2,1-2H3,(H,22,23)/t7-,9?,11-/m0/s1
InChIKeyJUNRXCFTGINZTQ-MZFLBZIZSA-N
MW335.28 g/mol
LogP0.63
Rot. Bonds4

About (2S,3S)-2-(1,5-dimethylpyrazol-4-yl)-5-oxo-1-(3,3,3-trifluoro-2-hydroxypropyl)pyrrolidine-3-carboxylic acid

(2S,3S)-2-(1,5-dimethylpyrazol-4-yl)-5-oxo-1-(3,3,3-trifluoro-2-hydroxypropyl)pyrrolidine-3-carboxylic acid (PubChem CID 167906478) has the molecular formula C13H16F3N3O4 and a molecular weight of 335.28 g/mol. Its IUPAC name is (2S,3S)-2-(1,5-dimethylpyrazol-4-yl)-5-oxo-1-(3,3,3-trifluoro-2-hydroxypropyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-2-(1,5-dimethylpyrazol-4-yl)-5-oxo-1-(3,3,3-trifluoro-2-hydroxypropyl)pyrrolidine-3-carboxylic acid
PubChem CID167906478
Molecular FormulaC13H16F3N3O4
Molecular Weight335.28 g/mol
Exact Mass335.11
IUPAC Name(2S,3S)-2-(1,5-dimethylpyrazol-4-yl)-5-oxo-1-(3,3,3-trifluoro-2-hydroxypropyl)pyrrolidine-3-carboxylic acid
SMILESCc1c([C@@H]2[C@@H](C(=O)O)CC(=O)N2CC(O)C(F)(F)F)cnn1C
InChIInChI=1S/C13H16F3N3O4/c1-6-8(4-17-18(6)2)11-7(12(22)23)3-10(21)19(11)5-9(20)13(14,15)16/h4,7,9,11,20H,3,5H2,1-2H3,(H,22,23)/t7-,9?,11-/m0/s1
InChIKeyJUNRXCFTGINZTQ-MZFLBZIZSA-N
XLogP0.63
TPSA95.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.28
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S,3S)-2-(1,5-dimethylpyrazol-4-yl)-5-oxo-1-(3,3,3-trifluoro-2-hydroxypropyl)pyrrolidine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-(1,5-dimethylpyrazol-4-yl)-5-oxo-1-(3,3,3-trifluoro-2-hydroxypropyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (2S,3S)-2-(1,5-dimethylpyrazol-4-yl)-5-oxo-1-(3,3,3-trifluoro-2-hydroxypropyl)pyrrolidine-3-carboxylic acid (CID 167906478) is (2S,3S)-2-(1,5-dimethylpyrazol-4-yl)-5-oxo-1-(3,3,3-trifluoro-2-hydroxypropyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (2S,3S)-2-(1,5-dimethylpyrazol-4-yl)-5-oxo-1-(3,3,3-trifluoro-2-hydroxypropyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (2S,3S)-2-(1,5-dimethylpyrazol-4-yl)-5-oxo-1-(3,3,3-trifluoro-2-hydroxypropyl)pyrrolidine-3-carboxylic acid is Cc1c([C@@H]2[C@@H](C(=O)O)CC(=O)N2CC(O)C(F)(F)F)cnn1C.
What is the InChIKey of (2S,3S)-2-(1,5-dimethylpyrazol-4-yl)-5-oxo-1-(3,3,3-trifluoro-2-hydroxypropyl)pyrrolidine-3-carboxylic acid?
The InChIKey is JUNRXCFTGINZTQ-MZFLBZIZSA-N. The full InChI is InChI=1S/C13H16F3N3O4/c1-6-8(4-17-18(6)2)11-7(12(22)23)3-10(21)19(11)5-9(20)13(14,15)16/h4,7,9,11,20H,3,5H2,1-2H3,(H,22,23)/t7-,9?,11-/m0/s1.
What are the key properties of (2S,3S)-2-(1,5-dimethylpyrazol-4-yl)-5-oxo-1-(3,3,3-trifluoro-2-hydroxypropyl)pyrrolidine-3-carboxylic acid?
(2S,3S)-2-(1,5-dimethylpyrazol-4-yl)-5-oxo-1-(3,3,3-trifluoro-2-hydroxypropyl)pyrrolidine-3-carboxylic acid has a molecular weight of 335.28 g/mol, XLogP of 0.63, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-(1,5-dimethylpyrazol-4-yl)-5-oxo-1-(3,3,3-trifluoro-2-hydroxypropyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 167906478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).