1-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanone

C13H20FN3O2 — CID 128988538

IUPAC1-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanone
SMILESCc1nn(C)c(C)c1CC(=O)N1C[C@@H](F)C[C@H]1CO
InChIInChI=1S/C13H20FN3O2/c1-8-12(9(2)16(3)15-8)5-13(19)17-6-10(14)4-11(17)7-18/h10-11,18H,4-7H2,1-3H3/t10-,11-/m0/s1
InChIKeyXYXHBRFPAUIXLP-QWRGUYRKSA-N
MW269.32 g/mol
LogP0.51
Rot. Bonds3

About 1-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanone

1-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanone (PubChem CID 128988538) has the molecular formula C13H20FN3O2 and a molecular weight of 269.32 g/mol. Its IUPAC name is 1-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanone.

Molecular Properties

Compound Name1-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanone
PubChem CID128988538
Molecular FormulaC13H20FN3O2
Molecular Weight269.32 g/mol
Exact Mass269.15
IUPAC Name1-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanone
SMILESCc1nn(C)c(C)c1CC(=O)N1C[C@@H](F)C[C@H]1CO
InChIInChI=1S/C13H20FN3O2/c1-8-12(9(2)16(3)15-8)5-13(19)17-6-10(14)4-11(17)7-18/h10-11,18H,4-7H2,1-3H3/t10-,11-/m0/s1
InChIKeyXYXHBRFPAUIXLP-QWRGUYRKSA-N
XLogP0.51
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanone with MolForge

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

Launch Full Analysis

Related Compounds

4-{3-[(2S)-2-(methoxymethyl)-1-pyrrolidinyl]-3-oxopropyl}-1,3,5-trimethyl-1H-pyrazole
CID 70712324
1-{2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl}-3,4,5-trimethyl-1H-pyrazole
CID 74243529
(2S)-2-[2-hydroxyethyl-[(1,3,5-trimethylpyrazol-4-yl)methyl]amino]-1-pyrrolidin-1-ylpropan-1-one
CID 124754599
2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-N-(oxolan-2-ylmethyl)acetamide
CID 48650609
2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-N-(2-hydroxycyclopentyl)acetamide
CID 75436778
2-[3,5-Dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]ethanone
CID 75436902
2-[2,2,2-Trifluoroethyl-[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]acetic acid
CID 79265075
2-[3,5-Dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1-(3-hydroxy-4-methylpiperidin-1-yl)propan-1-one
CID 84597495
2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-N-(2-hydroxy-2-methylpropyl)-N-methylpropanamide
CID 86783533
2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-N-[(1R,2S)-2-hydroxycyclopentyl]acetamide
CID 97329976
2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-N-[(1S,2S)-2-hydroxycyclopentyl]acetamide
CID 97329977
2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-N-[(1R,2R)-2-hydroxycyclopentyl]acetamide
CID 97329978

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanone?
The IUPAC name of 1-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanone (CID 128988538) is 1-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanone.
What is the SMILES notation for 1-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanone?
The canonical SMILES for 1-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanone is Cc1nn(C)c(C)c1CC(=O)N1C[C@@H](F)C[C@H]1CO.
What is the InChIKey of 1-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanone?
The InChIKey is XYXHBRFPAUIXLP-QWRGUYRKSA-N. The full InChI is InChI=1S/C13H20FN3O2/c1-8-12(9(2)16(3)15-8)5-13(19)17-6-10(14)4-11(17)7-18/h10-11,18H,4-7H2,1-3H3/t10-,11-/m0/s1.
What are the key properties of 1-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanone?
1-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanone has a molecular weight of 269.32 g/mol, XLogP of 0.51, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanone is sourced from PubChem (CID 128988538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).