2-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[(3S,4S)-3-hydroxy-4-(4-hydroxypiperidin-1-yl)pyrrolidin-1-yl]ethanone

C18H28N4O4 — CID 56901425

IUPAC2-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[(3S,4S)-3-hydroxy-4-(4-hydroxypiperidin-1-yl)pyrrolidin-1-yl]ethanone
SMILESCC(=O)c1c(C)nn(CC(=O)N2C[C@H](O)[C@@H](N3CCC(O)CC3)C2)c1C
InChIInChI=1S/C18H28N4O4/c1-11-18(13(3)23)12(2)22(19-11)10-17(26)21-8-15(16(25)9-21)20-6-4-14(24)5-7-20/h14-16,24-25H,4-10H2,1-3H3/t15-,16-/m0/s1
InChIKeyRBCDKZRRLWUCPT-HOTGVXAUSA-N
MW364.45 g/mol
LogP-0.27
Rot. Bonds4

About 2-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[(3S,4S)-3-hydroxy-4-(4-hydroxypiperidin-1-yl)pyrrolidin-1-yl]ethanone

2-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[(3S,4S)-3-hydroxy-4-(4-hydroxypiperidin-1-yl)pyrrolidin-1-yl]ethanone (PubChem CID 56901425) has the molecular formula C18H28N4O4 and a molecular weight of 364.45 g/mol. Its IUPAC name is 2-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[(3S,4S)-3-hydroxy-4-(4-hydroxypiperidin-1-yl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[(3S,4S)-3-hydroxy-4-(4-hydroxypiperidin-1-yl)pyrrolidin-1-yl]ethanone
PubChem CID56901425
Molecular FormulaC18H28N4O4
Molecular Weight364.45 g/mol
Exact Mass364.21
IUPAC Name2-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[(3S,4S)-3-hydroxy-4-(4-hydroxypiperidin-1-yl)pyrrolidin-1-yl]ethanone
SMILESCC(=O)c1c(C)nn(CC(=O)N2C[C@H](O)[C@@H](N3CCC(O)CC3)C2)c1C
InChIInChI=1S/C18H28N4O4/c1-11-18(13(3)23)12(2)22(19-11)10-17(26)21-8-15(16(25)9-21)20-6-4-14(24)5-7-20/h14-16,24-25H,4-10H2,1-3H3/t15-,16-/m0/s1
InChIKeyRBCDKZRRLWUCPT-HOTGVXAUSA-N
XLogP-0.27
TPSA98.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 5-0.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

{(3R*,4R*)-4-[(dimethylamino)methyl]-1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)carbonyl]pyrrolidin-3-yl}methanol
CID 70738191
((3R*,4R*)-1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)carbonyl]-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl)methanol
CID 70758027
N-[(1R,2S,3R)-2-hydroxy-3-pyrrolidin-1-ylcyclopentyl]-N,3,5-trimethyl-1-propylpyrazole-4-carboxamide
CID 110127443
8-[(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-2-methyltetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione
CID 50959883
4-[(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-2-morpholinecarboxylic acid
CID 56906524
1-(1-{3-[(3R*,4R*)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-3-oxopropyl}-3,5-dimethyl-1H-pyrazol-4-yl)ethanone
CID 70726420
3-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)-N-[(3R*,4R*)-3-hydroxypiperidin-4-yl]propanamide
CID 70767331
(5-methyl-1-(1-methylpiperidin-3-yl)-3-(trifluoromethyl)-1H-pyrazol-4-yl)(pyrrolidin-1-yl)methanone
CID 45502072
N-(1-hydroxy-2-methylpropan-2-yl)-5-methyl-1-(1-methylpiperidin-3-yl)-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 45502112
[5-Methyl-1-(1-propan-2-ylpiperidin-3-yl)-3-(trifluoromethyl)pyrazol-4-yl]-pyrrolidin-1-ylmethanone
CID 45502122
N-(2-hydroxyethyl)-5-methyl-1-(1-propan-2-ylpiperidin-3-yl)-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 45502140
N-(3-hydroxypropyl)-5-methyl-1-(1-propan-2-ylpiperidin-3-yl)-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 45502141

Frequently Asked Questions

What is the IUPAC name of 2-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[(3S,4S)-3-hydroxy-4-(4-hydroxypiperidin-1-yl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[(3S,4S)-3-hydroxy-4-(4-hydroxypiperidin-1-yl)pyrrolidin-1-yl]ethanone (CID 56901425) is 2-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[(3S,4S)-3-hydroxy-4-(4-hydroxypiperidin-1-yl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[(3S,4S)-3-hydroxy-4-(4-hydroxypiperidin-1-yl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[(3S,4S)-3-hydroxy-4-(4-hydroxypiperidin-1-yl)pyrrolidin-1-yl]ethanone is CC(=O)c1c(C)nn(CC(=O)N2C[C@H](O)[C@@H](N3CCC(O)CC3)C2)c1C.
What is the InChIKey of 2-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[(3S,4S)-3-hydroxy-4-(4-hydroxypiperidin-1-yl)pyrrolidin-1-yl]ethanone?
The InChIKey is RBCDKZRRLWUCPT-HOTGVXAUSA-N. The full InChI is InChI=1S/C18H28N4O4/c1-11-18(13(3)23)12(2)22(19-11)10-17(26)21-8-15(16(25)9-21)20-6-4-14(24)5-7-20/h14-16,24-25H,4-10H2,1-3H3/t15-,16-/m0/s1.
What are the key properties of 2-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[(3S,4S)-3-hydroxy-4-(4-hydroxypiperidin-1-yl)pyrrolidin-1-yl]ethanone?
2-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[(3S,4S)-3-hydroxy-4-(4-hydroxypiperidin-1-yl)pyrrolidin-1-yl]ethanone has a molecular weight of 364.45 g/mol, XLogP of -0.27, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[(3S,4S)-3-hydroxy-4-(4-hydroxypiperidin-1-yl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 56901425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).