2-[2-(pyrazol-1-ylmethyl)phenyl]isoindole-1,3-dione

C18H13N3O2 — CID 168519794

IUPAC2-[2-(pyrazol-1-ylmethyl)phenyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1c1ccccc1Cn1cccn1
InChIInChI=1S/C18H13N3O2/c22-17-14-7-2-3-8-15(14)18(23)21(17)16-9-4-1-6-13(16)12-20-11-5-10-19-20/h1-11H,12H2
InChIKeyJEECMYMDURZIAG-UHFFFAOYSA-N
MW303.32 g/mol
LogP2.73
Rot. Bonds3

About 2-[2-(pyrazol-1-ylmethyl)phenyl]isoindole-1,3-dione

2-[2-(pyrazol-1-ylmethyl)phenyl]isoindole-1,3-dione (PubChem CID 168519794) has the molecular formula C18H13N3O2 and a molecular weight of 303.32 g/mol. Its IUPAC name is 2-[2-(pyrazol-1-ylmethyl)phenyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-(pyrazol-1-ylmethyl)phenyl]isoindole-1,3-dione
PubChem CID168519794
Molecular FormulaC18H13N3O2
Molecular Weight303.32 g/mol
Exact Mass303.10
IUPAC Name2-[2-(pyrazol-1-ylmethyl)phenyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1c1ccccc1Cn1cccn1
InChIInChI=1S/C18H13N3O2/c22-17-14-7-2-3-8-15(14)18(23)21(17)16-9-4-1-6-13(16)12-20-11-5-10-19-20/h1-11H,12H2
InChIKeyJEECMYMDURZIAG-UHFFFAOYSA-N
XLogP2.73
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 52.73
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-[2-(pyrazol-1-ylmethyl)phenyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-(pyrazol-1-ylmethyl)phenyl]isoindole-1,3-dione (CID 168519794) is 2-[2-(pyrazol-1-ylmethyl)phenyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-(pyrazol-1-ylmethyl)phenyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-(pyrazol-1-ylmethyl)phenyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1c1ccccc1Cn1cccn1.
What is the InChIKey of 2-[2-(pyrazol-1-ylmethyl)phenyl]isoindole-1,3-dione?
The InChIKey is JEECMYMDURZIAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O2/c22-17-14-7-2-3-8-15(14)18(23)21(17)16-9-4-1-6-13(16)12-20-11-5-10-19-20/h1-11H,12H2.
What are the key properties of 2-[2-(pyrazol-1-ylmethyl)phenyl]isoindole-1,3-dione?
2-[2-(pyrazol-1-ylmethyl)phenyl]isoindole-1,3-dione has a molecular weight of 303.32 g/mol, XLogP of 2.73, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(pyrazol-1-ylmethyl)phenyl]isoindole-1,3-dione is sourced from PubChem (CID 168519794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).