methyl 2-[4-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]triazol-4-yl]pyrazol-1-yl]acetate

C21H19N7O5 — CID 176972047

IUPACmethyl 2-[4-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]triazol-4-yl]pyrazol-1-yl]acetate
SMILESCOC(=O)Cn1cc(-c2cn(-c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)nn2)cn1
InChIInChI=1S/C21H19N7O5/c1-33-19(30)11-26-8-13(7-22-26)16-10-28(25-24-16)14-2-3-15-12(6-14)9-27(21(15)32)17-4-5-18(29)23-20(17)31/h2-3,6-8,10,17H,4-5,9,11H2,1H3,(H,23,29,31)
InChIKeyRPVKPUSRXNPHMR-UHFFFAOYSA-N
MW449.43 g/mol
LogP0.06
Rot. Bonds5

About methyl 2-[4-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]triazol-4-yl]pyrazol-1-yl]acetate

methyl 2-[4-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]triazol-4-yl]pyrazol-1-yl]acetate (PubChem CID 176972047) has the molecular formula C21H19N7O5 and a molecular weight of 449.43 g/mol. Its IUPAC name is methyl 2-[4-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]triazol-4-yl]pyrazol-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]triazol-4-yl]pyrazol-1-yl]acetate
PubChem CID176972047
Molecular FormulaC21H19N7O5
Molecular Weight449.43 g/mol
Exact Mass449.14
IUPAC Namemethyl 2-[4-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]triazol-4-yl]pyrazol-1-yl]acetate
SMILESCOC(=O)Cn1cc(-c2cn(-c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)nn2)cn1
InChIInChI=1S/C21H19N7O5/c1-33-19(30)11-26-8-13(7-22-26)16-10-28(25-24-16)14-2-3-15-12(6-14)9-27(21(15)32)17-4-5-18(29)23-20(17)31/h2-3,6-8,10,17H,4-5,9,11H2,1H3,(H,23,29,31)
InChIKeyRPVKPUSRXNPHMR-UHFFFAOYSA-N
XLogP0.06
TPSA141.31 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.43
LogP ≤ 50.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze methyl 2-[4-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]triazol-4-yl]pyrazol-1-yl]acetate with MolForge

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Related Compounds

3-[6-[4-[1-(2-fluoroethyl)pyrazol-4-yl]triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167934407
methyl 5-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]triazol-4-yl]pyridine-3-carboxylate
CID 167908357
methyl 2-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]triazol-4-yl]benzoate
CID 167749714
3-[6-[4-(4,6-dimethoxypyrimidin-2-yl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167751325
methyl 2-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]triazol-4-yl]-6-fluorobenzoate
CID 167925137
3-[6-[4-(4-chloro-3-methoxyphenyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167791543
3-[6-[4-(3-chloro-4-methylphenyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167948377
3-[6-[4-(2-hydroxypropyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167791176
3-[6-[4-[(1-methylpyrazol-4-yl)oxymethyl]triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167828580
3-[6-[4-(1-hydroxy-2-methylpropyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167761400
3-[6-[4-[2-(ethylamino)propan-2-yl]triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167845988
3-[6-[4-(2-amino-5-fluorophenyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166422852

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]triazol-4-yl]pyrazol-1-yl]acetate?
The IUPAC name of methyl 2-[4-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]triazol-4-yl]pyrazol-1-yl]acetate (CID 176972047) is methyl 2-[4-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]triazol-4-yl]pyrazol-1-yl]acetate.
What is the SMILES notation for methyl 2-[4-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]triazol-4-yl]pyrazol-1-yl]acetate?
The canonical SMILES for methyl 2-[4-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]triazol-4-yl]pyrazol-1-yl]acetate is COC(=O)Cn1cc(-c2cn(-c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)nn2)cn1.
What is the InChIKey of methyl 2-[4-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]triazol-4-yl]pyrazol-1-yl]acetate?
The InChIKey is RPVKPUSRXNPHMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N7O5/c1-33-19(30)11-26-8-13(7-22-26)16-10-28(25-24-16)14-2-3-15-12(6-14)9-27(21(15)32)17-4-5-18(29)23-20(17)31/h2-3,6-8,10,17H,4-5,9,11H2,1H3,(H,23,29,31).
What are the key properties of methyl 2-[4-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]triazol-4-yl]pyrazol-1-yl]acetate?
methyl 2-[4-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]triazol-4-yl]pyrazol-1-yl]acetate has a molecular weight of 449.43 g/mol, XLogP of 0.06, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]triazol-4-yl]pyrazol-1-yl]acetate is sourced from PubChem (CID 176972047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).