2-[3-(3,5-dimethylpyrazol-1-yl)-3-oxopropyl]isoindole-1,3-dione

C16H15N3O3 — CID 749960

IUPAC2-[3-(3,5-dimethylpyrazol-1-yl)-3-oxopropyl]isoindole-1,3-dione
SMILESCc1cc(C)n(C(=O)CCN2C(=O)c3ccccc3C2=O)n1
InChIInChI=1S/C16H15N3O3/c1-10-9-11(2)19(17-10)14(20)7-8-18-15(21)12-5-3-4-6-13(12)16(18)22/h3-6,9H,7-8H2,1-2H3
InChIKeyYQZLXRWDSSNVOZ-UHFFFAOYSA-N
MW297.31 g/mol
LogP1.83
Rot. Bonds3

About 2-[3-(3,5-dimethylpyrazol-1-yl)-3-oxopropyl]isoindole-1,3-dione

2-[3-(3,5-dimethylpyrazol-1-yl)-3-oxopropyl]isoindole-1,3-dione (PubChem CID 749960) has the molecular formula C16H15N3O3 and a molecular weight of 297.31 g/mol. Its IUPAC name is 2-[3-(3,5-dimethylpyrazol-1-yl)-3-oxopropyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-(3,5-dimethylpyrazol-1-yl)-3-oxopropyl]isoindole-1,3-dione
PubChem CID749960
Molecular FormulaC16H15N3O3
Molecular Weight297.31 g/mol
Exact Mass297.11
IUPAC Name2-[3-(3,5-dimethylpyrazol-1-yl)-3-oxopropyl]isoindole-1,3-dione
SMILESCc1cc(C)n(C(=O)CCN2C(=O)c3ccccc3C2=O)n1
InChIInChI=1S/C16H15N3O3/c1-10-9-11(2)19(17-10)14(20)7-8-18-15(21)12-5-3-4-6-13(12)16(18)22/h3-6,9H,7-8H2,1-2H3
InChIKeyYQZLXRWDSSNVOZ-UHFFFAOYSA-N
XLogP1.83
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[3-(3,5-dimethylpyrazol-1-yl)-3-oxopropyl]isoindole-1,3-dione?
The IUPAC name of 2-[3-(3,5-dimethylpyrazol-1-yl)-3-oxopropyl]isoindole-1,3-dione (CID 749960) is 2-[3-(3,5-dimethylpyrazol-1-yl)-3-oxopropyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-(3,5-dimethylpyrazol-1-yl)-3-oxopropyl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-(3,5-dimethylpyrazol-1-yl)-3-oxopropyl]isoindole-1,3-dione is Cc1cc(C)n(C(=O)CCN2C(=O)c3ccccc3C2=O)n1.
What is the InChIKey of 2-[3-(3,5-dimethylpyrazol-1-yl)-3-oxopropyl]isoindole-1,3-dione?
The InChIKey is YQZLXRWDSSNVOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O3/c1-10-9-11(2)19(17-10)14(20)7-8-18-15(21)12-5-3-4-6-13(12)16(18)22/h3-6,9H,7-8H2,1-2H3.
What are the key properties of 2-[3-(3,5-dimethylpyrazol-1-yl)-3-oxopropyl]isoindole-1,3-dione?
2-[3-(3,5-dimethylpyrazol-1-yl)-3-oxopropyl]isoindole-1,3-dione has a molecular weight of 297.31 g/mol, XLogP of 1.83, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,5-dimethylpyrazol-1-yl)-3-oxopropyl]isoindole-1,3-dione is sourced from PubChem (CID 749960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).