2-(1-methylpyrazol-3-yl)isoindole-1,3-dione

C12H9N3O2 — CID 614806

IUPAC2-(1-methylpyrazol-3-yl)isoindole-1,3-dione
SMILESCn1ccc(N2C(=O)c3ccccc3C2=O)n1
InChIInChI=1S/C12H9N3O2/c1-14-7-6-10(13-14)15-11(16)8-4-2-3-5-9(8)12(15)17/h2-7H,1H3
InChIKeyKPMZAHBUWCMYFA-UHFFFAOYSA-N
MW227.22 g/mol
LogP1.22
Rot. Bonds1

About 2-(1-methylpyrazol-3-yl)isoindole-1,3-dione

2-(1-methylpyrazol-3-yl)isoindole-1,3-dione (PubChem CID 614806) has the molecular formula C12H9N3O2 and a molecular weight of 227.22 g/mol. Its IUPAC name is 2-(1-methylpyrazol-3-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-(1-methylpyrazol-3-yl)isoindole-1,3-dione
PubChem CID614806
Molecular FormulaC12H9N3O2
Molecular Weight227.22 g/mol
Exact Mass227.07
IUPAC Name2-(1-methylpyrazol-3-yl)isoindole-1,3-dione
SMILESCn1ccc(N2C(=O)c3ccccc3C2=O)n1
InChIInChI=1S/C12H9N3O2/c1-14-7-6-10(13-14)15-11(16)8-4-2-3-5-9(8)12(15)17/h2-7H,1H3
InChIKeyKPMZAHBUWCMYFA-UHFFFAOYSA-N
XLogP1.22
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.22
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(1-methylpyrazol-3-yl)isoindole-1,3-dione?
The IUPAC name of 2-(1-methylpyrazol-3-yl)isoindole-1,3-dione (CID 614806) is 2-(1-methylpyrazol-3-yl)isoindole-1,3-dione.
What is the SMILES notation for 2-(1-methylpyrazol-3-yl)isoindole-1,3-dione?
The canonical SMILES for 2-(1-methylpyrazol-3-yl)isoindole-1,3-dione is Cn1ccc(N2C(=O)c3ccccc3C2=O)n1.
What is the InChIKey of 2-(1-methylpyrazol-3-yl)isoindole-1,3-dione?
The InChIKey is KPMZAHBUWCMYFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O2/c1-14-7-6-10(13-14)15-11(16)8-4-2-3-5-9(8)12(15)17/h2-7H,1H3.
What are the key properties of 2-(1-methylpyrazol-3-yl)isoindole-1,3-dione?
2-(1-methylpyrazol-3-yl)isoindole-1,3-dione has a molecular weight of 227.22 g/mol, XLogP of 1.22, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylpyrazol-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 614806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).