3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[(3S,4S)-3-hydroxy-4-morpholin-4-ylpyrrolidin-1-yl]propan-1-one

C18H28N4O4 — CID 118794987

IUPAC3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[(3S,4S)-3-hydroxy-4-morpholin-4-ylpyrrolidin-1-yl]propan-1-one
SMILESCC(=O)c1c(C)nn(CCC(=O)N2C[C@H](O)[C@@H](N3CCOCC3)C2)c1C
InChIInChI=1S/C18H28N4O4/c1-12-18(14(3)23)13(2)22(19-12)5-4-17(25)21-10-15(16(24)11-21)20-6-8-26-9-7-20/h15-16,24H,4-11H2,1-3H3/t15-,16-/m0/s1
InChIKeyVHOVKKOXBWOHER-HOTGVXAUSA-N
MW364.45 g/mol
LogP-0.00
Rot. Bonds5

About 3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[(3S,4S)-3-hydroxy-4-morpholin-4-ylpyrrolidin-1-yl]propan-1-one

3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[(3S,4S)-3-hydroxy-4-morpholin-4-ylpyrrolidin-1-yl]propan-1-one (PubChem CID 118794987) has the molecular formula C18H28N4O4 and a molecular weight of 364.45 g/mol. Its IUPAC name is 3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[(3S,4S)-3-hydroxy-4-morpholin-4-ylpyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[(3S,4S)-3-hydroxy-4-morpholin-4-ylpyrrolidin-1-yl]propan-1-one
PubChem CID118794987
Molecular FormulaC18H28N4O4
Molecular Weight364.45 g/mol
Exact Mass364.21
IUPAC Name3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[(3S,4S)-3-hydroxy-4-morpholin-4-ylpyrrolidin-1-yl]propan-1-one
SMILESCC(=O)c1c(C)nn(CCC(=O)N2C[C@H](O)[C@@H](N3CCOCC3)C2)c1C
InChIInChI=1S/C18H28N4O4/c1-12-18(14(3)23)13(2)22(19-12)5-4-17(25)21-10-15(16(24)11-21)20-6-8-26-9-7-20/h15-16,24H,4-11H2,1-3H3/t15-,16-/m0/s1
InChIKeyVHOVKKOXBWOHER-HOTGVXAUSA-N
XLogP-0.00
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 5-0.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[(3R,4R)-3-hydroxy-4-morpholin-4-ylpyrrolidin-1-yl]-3-morpholin-4-ylpropan-1-one
CID 175657546
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R,4R)-3-hydroxy-4-morpholin-4-ylpyrrolidin-1-yl]propan-1-one
CID 110108266
4-[(3S,4S)-3-hydroxy-4-morpholin-4-ylpyrrolidin-1-yl]-4-oxobutanoic acid
CID 122569456
3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[(2S)-2-(4-fluorophenyl)morpholin-4-yl]propan-1-one
CID 95555940
1-[(3R,4R)-3-(4-acetylpiperazin-1-yl)-4-hydroxypyrrolidin-1-yl]-3-(5-methylpyrazol-1-yl)propan-1-one
CID 110108555
(1S,5R)-7-[3-(4-acetyl-3,5-dimethylpyrazol-1-yl)propanoyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
CID 155496219
3-(benzimidazol-1-yl)-1-[(3S,4S)-3-hydroxy-4-morpholin-4-ylpyrrolidin-1-yl]propan-1-one
CID 56868754
3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-(2-oxa-9-azaspiro[4.5]decan-9-yl)propan-1-one
CID 118767642
(1-ethyl-3,5-dimethylpyrazol-4-yl)-[(3R,4R)-3-ethyl-4-morpholin-4-ylpyrrolidin-1-yl]methanone
CID 97026569
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-morpholin-4-ylpropan-1-one
CID 4769764
3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[3-[(3,5-difluorophenyl)methyl]pyrrolidin-1-yl]propan-1-one
CID 166618342
formic acid;4-[(3S,4S)-3-hydroxy-4-morpholin-4-ylpyrrolidin-1-yl]-4-oxobutanoic acid
CID 154911184

Frequently Asked Questions

What is the IUPAC name of 3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[(3S,4S)-3-hydroxy-4-morpholin-4-ylpyrrolidin-1-yl]propan-1-one?
The IUPAC name of 3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[(3S,4S)-3-hydroxy-4-morpholin-4-ylpyrrolidin-1-yl]propan-1-one (CID 118794987) is 3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[(3S,4S)-3-hydroxy-4-morpholin-4-ylpyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[(3S,4S)-3-hydroxy-4-morpholin-4-ylpyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[(3S,4S)-3-hydroxy-4-morpholin-4-ylpyrrolidin-1-yl]propan-1-one is CC(=O)c1c(C)nn(CCC(=O)N2C[C@H](O)[C@@H](N3CCOCC3)C2)c1C.
What is the InChIKey of 3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[(3S,4S)-3-hydroxy-4-morpholin-4-ylpyrrolidin-1-yl]propan-1-one?
The InChIKey is VHOVKKOXBWOHER-HOTGVXAUSA-N. The full InChI is InChI=1S/C18H28N4O4/c1-12-18(14(3)23)13(2)22(19-12)5-4-17(25)21-10-15(16(24)11-21)20-6-8-26-9-7-20/h15-16,24H,4-11H2,1-3H3/t15-,16-/m0/s1.
What are the key properties of 3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[(3S,4S)-3-hydroxy-4-morpholin-4-ylpyrrolidin-1-yl]propan-1-one?
3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[(3S,4S)-3-hydroxy-4-morpholin-4-ylpyrrolidin-1-yl]propan-1-one has a molecular weight of 364.45 g/mol, XLogP of -0.00, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[(3S,4S)-3-hydroxy-4-morpholin-4-ylpyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 118794987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).