2-(4-ethyl-1H-pyrazol-5-yl)isoindole-1,3-dione

C13H11N3O2 — CID 86693707

IUPAC2-(4-ethyl-1H-pyrazol-5-yl)isoindole-1,3-dione
SMILESCCc1cn[nH]c1N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C13H11N3O2/c1-2-8-7-14-15-11(8)16-12(17)9-5-3-4-6-10(9)13(16)18/h3-7H,2H2,1H3,(H,14,15)
InChIKeyZBTAYKISPIRBIN-UHFFFAOYSA-N
MW241.25 g/mol
LogP1.77
Rot. Bonds2

About 2-(4-ethyl-1H-pyrazol-5-yl)isoindole-1,3-dione

2-(4-ethyl-1H-pyrazol-5-yl)isoindole-1,3-dione (PubChem CID 86693707) has the molecular formula C13H11N3O2 and a molecular weight of 241.25 g/mol. Its IUPAC name is 2-(4-ethyl-1H-pyrazol-5-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-(4-ethyl-1H-pyrazol-5-yl)isoindole-1,3-dione
PubChem CID86693707
Molecular FormulaC13H11N3O2
Molecular Weight241.25 g/mol
Exact Mass241.09
IUPAC Name2-(4-ethyl-1H-pyrazol-5-yl)isoindole-1,3-dione
SMILESCCc1cn[nH]c1N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C13H11N3O2/c1-2-8-7-14-15-11(8)16-12(17)9-5-3-4-6-10(9)13(16)18/h3-7H,2H2,1H3,(H,14,15)
InChIKeyZBTAYKISPIRBIN-UHFFFAOYSA-N
XLogP1.77
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.25
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethyl-1H-pyrazol-5-yl)isoindole-1,3-dione?
The IUPAC name of 2-(4-ethyl-1H-pyrazol-5-yl)isoindole-1,3-dione (CID 86693707) is 2-(4-ethyl-1H-pyrazol-5-yl)isoindole-1,3-dione.
What is the SMILES notation for 2-(4-ethyl-1H-pyrazol-5-yl)isoindole-1,3-dione?
The canonical SMILES for 2-(4-ethyl-1H-pyrazol-5-yl)isoindole-1,3-dione is CCc1cn[nH]c1N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-(4-ethyl-1H-pyrazol-5-yl)isoindole-1,3-dione?
The InChIKey is ZBTAYKISPIRBIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O2/c1-2-8-7-14-15-11(8)16-12(17)9-5-3-4-6-10(9)13(16)18/h3-7H,2H2,1H3,(H,14,15).
What are the key properties of 2-(4-ethyl-1H-pyrazol-5-yl)isoindole-1,3-dione?
2-(4-ethyl-1H-pyrazol-5-yl)isoindole-1,3-dione has a molecular weight of 241.25 g/mol, XLogP of 1.77, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethyl-1H-pyrazol-5-yl)isoindole-1,3-dione is sourced from PubChem (CID 86693707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).