2-(3-benzyl-2,6-dioxopiperidin-3-yl)-4-hydroxy-5-(1H-pyrazol-4-yl)isoindole-1,3-dione

C23H18N4O5 — CID 166923902

IUPAC2-(3-benzyl-2,6-dioxopiperidin-3-yl)-4-hydroxy-5-(1H-pyrazol-4-yl)isoindole-1,3-dione
SMILESO=C1CCC(Cc2ccccc2)(N2C(=O)c3ccc(-c4cn[nH]c4)c(O)c3C2=O)C(=O)N1
InChIInChI=1S/C23H18N4O5/c28-17-8-9-23(22(32)26-17,10-13-4-2-1-3-5-13)27-20(30)16-7-6-15(14-11-24-25-12-14)19(29)18(16)21(27)31/h1-7,11-12,29H,8-10H2,(H,24,25)(H,26,28,32)
InChIKeyCBQSDAQZHQYGFF-UHFFFAOYSA-N
MW430.42 g/mol
LogP1.80
Rot. Bonds4

About 2-(3-benzyl-2,6-dioxopiperidin-3-yl)-4-hydroxy-5-(1H-pyrazol-4-yl)isoindole-1,3-dione

2-(3-benzyl-2,6-dioxopiperidin-3-yl)-4-hydroxy-5-(1H-pyrazol-4-yl)isoindole-1,3-dione (PubChem CID 166923902) has the molecular formula C23H18N4O5 and a molecular weight of 430.42 g/mol. Its IUPAC name is 2-(3-benzyl-2,6-dioxopiperidin-3-yl)-4-hydroxy-5-(1H-pyrazol-4-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-(3-benzyl-2,6-dioxopiperidin-3-yl)-4-hydroxy-5-(1H-pyrazol-4-yl)isoindole-1,3-dione
PubChem CID166923902
Molecular FormulaC23H18N4O5
Molecular Weight430.42 g/mol
Exact Mass430.13
IUPAC Name2-(3-benzyl-2,6-dioxopiperidin-3-yl)-4-hydroxy-5-(1H-pyrazol-4-yl)isoindole-1,3-dione
SMILESO=C1CCC(Cc2ccccc2)(N2C(=O)c3ccc(-c4cn[nH]c4)c(O)c3C2=O)C(=O)N1
InChIInChI=1S/C23H18N4O5/c28-17-8-9-23(22(32)26-17,10-13-4-2-1-3-5-13)27-20(30)16-7-6-15(14-11-24-25-12-14)19(29)18(16)21(27)31/h1-7,11-12,29H,8-10H2,(H,24,25)(H,26,28,32)
InChIKeyCBQSDAQZHQYGFF-UHFFFAOYSA-N
XLogP1.80
TPSA132.46 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.42
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-(3-benzyl-2,6-dioxopiperidin-3-yl)-4-hydroxyisoindole-1,3-dione
CID 166923724
4-amino-2-(3-benzyl-2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 166923781
benzyl N-[[3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-3-yl]methyl]carbamate
CID 58572152
4-amino-2-[3-(4-aminobutyl)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione;hydrochloride
CID 67997624
N-[[3-(4-acetamido-1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-3-yl]methyl]acetamide
CID 58572144
1-[4-[2,3-difluoro-4-(1H-pyrazol-4-yl)phenyl]piperidin-1-yl]-2-phenylethanone
CID 169094674
ethane;2-(3-methyl-2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 163267686
4-(1H-pyrazol-4-yl)-1,3-dihydroindol-2-one
CID 175842176
4-(2-bromo-4-phenylphenyl)-1H-pyrazole
CID 139298620
1-[[4-(5-phenylpentoxy)-3-(1H-pyrazol-4-yl)phenyl]methyl]azetidine-3-carboxylic acid
CID 53238476
4-benzyl-4-(hydroxymethyl)cyclohexan-1-one
CID 21433535
benzyl N-[(3R)-3-methyl-2,6-dioxopiperidin-3-yl]carbamate
CID 139248273

Frequently Asked Questions

What is the IUPAC name of 2-(3-benzyl-2,6-dioxopiperidin-3-yl)-4-hydroxy-5-(1H-pyrazol-4-yl)isoindole-1,3-dione?
The IUPAC name of 2-(3-benzyl-2,6-dioxopiperidin-3-yl)-4-hydroxy-5-(1H-pyrazol-4-yl)isoindole-1,3-dione (CID 166923902) is 2-(3-benzyl-2,6-dioxopiperidin-3-yl)-4-hydroxy-5-(1H-pyrazol-4-yl)isoindole-1,3-dione.
What is the SMILES notation for 2-(3-benzyl-2,6-dioxopiperidin-3-yl)-4-hydroxy-5-(1H-pyrazol-4-yl)isoindole-1,3-dione?
The canonical SMILES for 2-(3-benzyl-2,6-dioxopiperidin-3-yl)-4-hydroxy-5-(1H-pyrazol-4-yl)isoindole-1,3-dione is O=C1CCC(Cc2ccccc2)(N2C(=O)c3ccc(-c4cn[nH]c4)c(O)c3C2=O)C(=O)N1.
What is the InChIKey of 2-(3-benzyl-2,6-dioxopiperidin-3-yl)-4-hydroxy-5-(1H-pyrazol-4-yl)isoindole-1,3-dione?
The InChIKey is CBQSDAQZHQYGFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4O5/c28-17-8-9-23(22(32)26-17,10-13-4-2-1-3-5-13)27-20(30)16-7-6-15(14-11-24-25-12-14)19(29)18(16)21(27)31/h1-7,11-12,29H,8-10H2,(H,24,25)(H,26,28,32).
What are the key properties of 2-(3-benzyl-2,6-dioxopiperidin-3-yl)-4-hydroxy-5-(1H-pyrazol-4-yl)isoindole-1,3-dione?
2-(3-benzyl-2,6-dioxopiperidin-3-yl)-4-hydroxy-5-(1H-pyrazol-4-yl)isoindole-1,3-dione has a molecular weight of 430.42 g/mol, XLogP of 1.80, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-benzyl-2,6-dioxopiperidin-3-yl)-4-hydroxy-5-(1H-pyrazol-4-yl)isoindole-1,3-dione is sourced from PubChem (CID 166923902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).