2-(4-ethyl-3,5-dimethylpyrazol-1-yl)-1-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]ethanone

C16H27N3O2 — CID 72905600

IUPAC2-(4-ethyl-3,5-dimethylpyrazol-1-yl)-1-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]ethanone
SMILESCCc1c(C)nn(CC(=O)N2CC(C)(C)[C@@](C)(O)C2)c1C
InChIInChI=1S/C16H27N3O2/c1-7-13-11(2)17-19(12(13)3)8-14(20)18-9-15(4,5)16(6,21)10-18/h21H,7-10H2,1-6H3/t16-/m0/s1
InChIKeyLQDDJSSRWXFNNF-INIZCTEOSA-N
MW293.41 g/mol
LogP1.68
Rot. Bonds3

About 2-(4-ethyl-3,5-dimethylpyrazol-1-yl)-1-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]ethanone

2-(4-ethyl-3,5-dimethylpyrazol-1-yl)-1-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]ethanone (PubChem CID 72905600) has the molecular formula C16H27N3O2 and a molecular weight of 293.41 g/mol. Its IUPAC name is 2-(4-ethyl-3,5-dimethylpyrazol-1-yl)-1-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-ethyl-3,5-dimethylpyrazol-1-yl)-1-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]ethanone
PubChem CID72905600
Molecular FormulaC16H27N3O2
Molecular Weight293.41 g/mol
Exact Mass293.21
IUPAC Name2-(4-ethyl-3,5-dimethylpyrazol-1-yl)-1-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]ethanone
SMILESCCc1c(C)nn(CC(=O)N2CC(C)(C)[C@@](C)(O)C2)c1C
InChIInChI=1S/C16H27N3O2/c1-7-13-11(2)17-19(12(13)3)8-14(20)18-9-15(4,5)16(6,21)10-18/h21H,7-10H2,1-6H3/t16-/m0/s1
InChIKeyLQDDJSSRWXFNNF-INIZCTEOSA-N
XLogP1.68
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]-N-methyl-2-(2-oxopyrrolidin-1-yl)propanamide
CID 97899844
(2S)-2-[2-hydroxyethyl-[(1,3,5-trimethylpyrazol-4-yl)methyl]amino]-1-pyrrolidin-1-ylpropan-1-one
CID 124754599
N,N-dimethyl-2-(3,4,5-trimethylpyrazol-1-yl)acetamide
CID 118615626
1-[2-(3,5-Dimethyl-4-propan-2-ylpyrazol-1-yl)ethyl]pyrrolidin-3-ol;ethane
CID 178737398
2-[4-(Hydroxymethyl)-3,5-dimethylpyrazol-1-yl]-1-pyrrolidin-1-ylethanone
CID 43647343
2-[4-(Aminomethyl)-3,5-dimethylpyrazol-1-yl]-1-pyrrolidin-1-ylethanone
CID 43647543
2-[3,5-Dimethyl-4-(methylaminomethyl)pyrazol-1-yl]-1-pyrrolidin-1-ylethanone
CID 43647676
1-acetyl-4-[(3,4,5-trimethyl-1H-pyrazol-1-yl)acetyl]-1,4-diazepan-6-ol
CID 70713395
2-[({(3R*,4R*)-4-(hydroxymethyl)-1-[(3,4,5-trimethyl-1H-pyrazol-1-yl)acetyl]pyrrolidin-3-yl}methyl)(methyl)amino]ethanol
CID 70723245
1-{1-[2-(3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl)-2-oxoethyl]-3,5-dimethyl-1H-pyrazol-4-yl}ethanone
CID 70725394
{(3R*,4R*)-1-[(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl}methanol
CID 70743010
3-(1-methylbutyl)-8-[(3,4,5-trimethyl-1H-pyrazol-1-yl)acetyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 70754257

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethyl-3,5-dimethylpyrazol-1-yl)-1-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(4-ethyl-3,5-dimethylpyrazol-1-yl)-1-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]ethanone (CID 72905600) is 2-(4-ethyl-3,5-dimethylpyrazol-1-yl)-1-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(4-ethyl-3,5-dimethylpyrazol-1-yl)-1-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(4-ethyl-3,5-dimethylpyrazol-1-yl)-1-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]ethanone is CCc1c(C)nn(CC(=O)N2CC(C)(C)[C@@](C)(O)C2)c1C.
What is the InChIKey of 2-(4-ethyl-3,5-dimethylpyrazol-1-yl)-1-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]ethanone?
The InChIKey is LQDDJSSRWXFNNF-INIZCTEOSA-N. The full InChI is InChI=1S/C16H27N3O2/c1-7-13-11(2)17-19(12(13)3)8-14(20)18-9-15(4,5)16(6,21)10-18/h21H,7-10H2,1-6H3/t16-/m0/s1.
What are the key properties of 2-(4-ethyl-3,5-dimethylpyrazol-1-yl)-1-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]ethanone?
2-(4-ethyl-3,5-dimethylpyrazol-1-yl)-1-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]ethanone has a molecular weight of 293.41 g/mol, XLogP of 1.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethyl-3,5-dimethylpyrazol-1-yl)-1-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]ethanone is sourced from PubChem (CID 72905600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).