1-[(3S,4R)-3-(hydroxymethyl)-4-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone

C15H22F3N3O3 — CID 120965619

IUPAC1-[(3S,4R)-3-(hydroxymethyl)-4-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone
SMILESCC(C)n1cc([C@@H]2CN(C(=O)COCC(F)(F)F)C[C@H]2CO)cn1
InChIInChI=1S/C15H22F3N3O3/c1-10(2)21-5-11(3-19-21)13-6-20(4-12(13)7-22)14(23)8-24-9-15(16,17)18/h3,5,10,12-13,22H,4,6-9H2,1-2H3/t12-,13-/m0/s1
InChIKeyUOXIHBKQXGURRG-STQMWFEESA-N
MW349.35 g/mol
LogP1.58
Rot. Bonds6

About 1-[(3S,4R)-3-(hydroxymethyl)-4-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone

1-[(3S,4R)-3-(hydroxymethyl)-4-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone (PubChem CID 120965619) has the molecular formula C15H22F3N3O3 and a molecular weight of 349.35 g/mol. Its IUPAC name is 1-[(3S,4R)-3-(hydroxymethyl)-4-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone.

Molecular Properties

Compound Name1-[(3S,4R)-3-(hydroxymethyl)-4-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone
PubChem CID120965619
Molecular FormulaC15H22F3N3O3
Molecular Weight349.35 g/mol
Exact Mass349.16
IUPAC Name1-[(3S,4R)-3-(hydroxymethyl)-4-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone
SMILESCC(C)n1cc([C@@H]2CN(C(=O)COCC(F)(F)F)C[C@H]2CO)cn1
InChIInChI=1S/C15H22F3N3O3/c1-10(2)21-5-11(3-19-21)13-6-20(4-12(13)7-22)14(23)8-24-9-15(16,17)18/h3,5,10,12-13,22H,4,6-9H2,1-2H3/t12-,13-/m0/s1
InChIKeyUOXIHBKQXGURRG-STQMWFEESA-N
XLogP1.58
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.35
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[(3S,4R)-3-(hydroxymethyl)-4-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone 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 1-[(3S,4R)-3-(hydroxymethyl)-4-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone?
The IUPAC name of 1-[(3S,4R)-3-(hydroxymethyl)-4-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone (CID 120965619) is 1-[(3S,4R)-3-(hydroxymethyl)-4-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone.
What is the SMILES notation for 1-[(3S,4R)-3-(hydroxymethyl)-4-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone?
The canonical SMILES for 1-[(3S,4R)-3-(hydroxymethyl)-4-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone is CC(C)n1cc([C@@H]2CN(C(=O)COCC(F)(F)F)C[C@H]2CO)cn1.
What is the InChIKey of 1-[(3S,4R)-3-(hydroxymethyl)-4-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone?
The InChIKey is UOXIHBKQXGURRG-STQMWFEESA-N. The full InChI is InChI=1S/C15H22F3N3O3/c1-10(2)21-5-11(3-19-21)13-6-20(4-12(13)7-22)14(23)8-24-9-15(16,17)18/h3,5,10,12-13,22H,4,6-9H2,1-2H3/t12-,13-/m0/s1.
What are the key properties of 1-[(3S,4R)-3-(hydroxymethyl)-4-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone?
1-[(3S,4R)-3-(hydroxymethyl)-4-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone has a molecular weight of 349.35 g/mol, XLogP of 1.58, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-3-(hydroxymethyl)-4-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone is sourced from PubChem (CID 120965619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).