2-[1-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-oxopropan-2-yl]isoindole-1,3-dione

C16H14BrN3O3 — CID 2865191

IUPAC2-[1-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-oxopropan-2-yl]isoindole-1,3-dione
SMILESCc1nn(C(=O)C(C)N2C(=O)c3ccccc3C2=O)c(C)c1Br
InChIInChI=1S/C16H14BrN3O3/c1-8-13(17)9(2)20(18-8)14(21)10(3)19-15(22)11-6-4-5-7-12(11)16(19)23/h4-7,10H,1-3H3
InChIKeyZPKBAFZZJJOWFU-UHFFFAOYSA-N
MW376.21 g/mol
LogP2.59
Rot. Bonds2

About 2-[1-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-oxopropan-2-yl]isoindole-1,3-dione

2-[1-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-oxopropan-2-yl]isoindole-1,3-dione (PubChem CID 2865191) has the molecular formula C16H14BrN3O3 and a molecular weight of 376.21 g/mol. Its IUPAC name is 2-[1-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-oxopropan-2-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[1-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-oxopropan-2-yl]isoindole-1,3-dione
PubChem CID2865191
Molecular FormulaC16H14BrN3O3
Molecular Weight376.21 g/mol
Exact Mass375.02
IUPAC Name2-[1-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-oxopropan-2-yl]isoindole-1,3-dione
SMILESCc1nn(C(=O)C(C)N2C(=O)c3ccccc3C2=O)c(C)c1Br
InChIInChI=1S/C16H14BrN3O3/c1-8-13(17)9(2)20(18-8)14(21)10(3)19-15(22)11-6-4-5-7-12(11)16(19)23/h4-7,10H,1-3H3
InChIKeyZPKBAFZZJJOWFU-UHFFFAOYSA-N
XLogP2.59
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.21
LogP ≤ 52.59
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-[1-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-oxopropan-2-yl]isoindole-1,3-dione?
The IUPAC name of 2-[1-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-oxopropan-2-yl]isoindole-1,3-dione (CID 2865191) is 2-[1-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-oxopropan-2-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[1-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-oxopropan-2-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[1-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-oxopropan-2-yl]isoindole-1,3-dione is Cc1nn(C(=O)C(C)N2C(=O)c3ccccc3C2=O)c(C)c1Br.
What is the InChIKey of 2-[1-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-oxopropan-2-yl]isoindole-1,3-dione?
The InChIKey is ZPKBAFZZJJOWFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrN3O3/c1-8-13(17)9(2)20(18-8)14(21)10(3)19-15(22)11-6-4-5-7-12(11)16(19)23/h4-7,10H,1-3H3.
What are the key properties of 2-[1-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-oxopropan-2-yl]isoindole-1,3-dione?
2-[1-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-oxopropan-2-yl]isoindole-1,3-dione has a molecular weight of 376.21 g/mol, XLogP of 2.59, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-oxopropan-2-yl]isoindole-1,3-dione is sourced from PubChem (CID 2865191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).