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

C16H25N3O3 — CID 97120098

IUPAC2-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]ethanone
SMILESCC(=O)c1c(C)nn(CC(=O)N2CC(C)(C)[C@@](C)(O)C2)c1C
InChIInChI=1S/C16H25N3O3/c1-10-14(12(3)20)11(2)19(17-10)7-13(21)18-8-15(4,5)16(6,22)9-18/h22H,7-9H2,1-6H3/t16-/m0/s1
InChIKeyPMPMKCWIJHYSMA-INIZCTEOSA-N
MW307.39 g/mol
LogP1.32
Rot. Bonds3

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

2-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]ethanone (PubChem CID 97120098) has the molecular formula C16H25N3O3 and a molecular weight of 307.39 g/mol. Its IUPAC name is 2-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]ethanone
PubChem CID97120098
Molecular FormulaC16H25N3O3
Molecular Weight307.39 g/mol
Exact Mass307.19
IUPAC Name2-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]ethanone
SMILESCC(=O)c1c(C)nn(CC(=O)N2CC(C)(C)[C@@](C)(O)C2)c1C
InChIInChI=1S/C16H25N3O3/c1-10-14(12(3)20)11(2)19(17-10)7-13(21)18-8-15(4,5)16(6,22)9-18/h22H,7-9H2,1-6H3/t16-/m0/s1
InChIKeyPMPMKCWIJHYSMA-INIZCTEOSA-N
XLogP1.32
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(4-acetyl-3,5-dimethylpyrazol-1-yl)acetyl]-3-methylpiperidine-3-carbonitrile
CID 90652340
2-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[(2R,6S)-4-azatricyclo[5.2.2.02,6]undecan-4-yl]ethanone
CID 56878495
(9aR)-2-[2-(4-acetyl-3,5-dimethylpyrazol-1-yl)acetyl]-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione
CID 95125336
2-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[9-(cyclopropylmethyl)-2,9-diazaspiro[4.5]decan-2-yl]ethanone
CID 45221534
8-[2-(4-acetyl-3,5-dimethylpyrazol-1-yl)acetyl]-2-(dimethylamino)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 118767932
2-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[4-(2-methoxyphenyl)piperidin-1-yl]ethanone
CID 91786322
1-(3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl)-2-(triazol-2-yl)ethanone
CID 156603509
2-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-(4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 70712879
2-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[4-(2-amino-6-methylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 118776866
1-(1-hexyl-3,5-dimethylpyrazol-4-yl)ethanone
CID 62726492
3-[[(3S)-1-[2-(4-acetyl-3,5-dimethylpyrazol-1-yl)acetyl]pyrrolidin-3-yl]methyl]benzoic acid
CID 97190025
1-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]-3-methylpyrrolidine-3-carboxylic acid
CID 119256951

Frequently Asked Questions

What is the IUPAC name of 2-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]ethanone (CID 97120098) is 2-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]ethanone is CC(=O)c1c(C)nn(CC(=O)N2CC(C)(C)[C@@](C)(O)C2)c1C.
What is the InChIKey of 2-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]ethanone?
The InChIKey is PMPMKCWIJHYSMA-INIZCTEOSA-N. The full InChI is InChI=1S/C16H25N3O3/c1-10-14(12(3)20)11(2)19(17-10)7-13(21)18-8-15(4,5)16(6,22)9-18/h22H,7-9H2,1-6H3/t16-/m0/s1.
What are the key properties of 2-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]ethanone?
2-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]ethanone has a molecular weight of 307.39 g/mol, XLogP of 1.32, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]ethanone is sourced from PubChem (CID 97120098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).