5-bromo-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)isoindole-1,3-dione

C19H14BrN3O3 — CID 1125807

IUPAC5-bromo-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)isoindole-1,3-dione
SMILESCc1c(N2C(=O)c3ccc(Br)cc3C2=O)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C19H14BrN3O3/c1-11-16(19(26)23(21(11)2)13-6-4-3-5-7-13)22-17(24)14-9-8-12(20)10-15(14)18(22)25/h3-10H,1-2H3
InChIKeyLNEUYYZDYLIHCZ-UHFFFAOYSA-N
MW412.24 g/mol
LogP3.05
Rot. Bonds2

About 5-bromo-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)isoindole-1,3-dione

5-bromo-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)isoindole-1,3-dione (PubChem CID 1125807) has the molecular formula C19H14BrN3O3 and a molecular weight of 412.24 g/mol. Its IUPAC name is 5-bromo-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name5-bromo-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)isoindole-1,3-dione
PubChem CID1125807
Molecular FormulaC19H14BrN3O3
Molecular Weight412.24 g/mol
Exact Mass411.02
IUPAC Name5-bromo-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)isoindole-1,3-dione
SMILESCc1c(N2C(=O)c3ccc(Br)cc3C2=O)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C19H14BrN3O3/c1-11-16(19(26)23(21(11)2)13-6-4-3-5-7-13)22-17(24)14-9-8-12(20)10-15(14)18(22)25/h3-10H,1-2H3
InChIKeyLNEUYYZDYLIHCZ-UHFFFAOYSA-N
XLogP3.05
TPSA64.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.24
LogP ≤ 53.05
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 5-bromo-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)isoindole-1,3-dione?
The IUPAC name of 5-bromo-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)isoindole-1,3-dione (CID 1125807) is 5-bromo-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)isoindole-1,3-dione.
What is the SMILES notation for 5-bromo-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)isoindole-1,3-dione?
The canonical SMILES for 5-bromo-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)isoindole-1,3-dione is Cc1c(N2C(=O)c3ccc(Br)cc3C2=O)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 5-bromo-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)isoindole-1,3-dione?
The InChIKey is LNEUYYZDYLIHCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BrN3O3/c1-11-16(19(26)23(21(11)2)13-6-4-3-5-7-13)22-17(24)14-9-8-12(20)10-15(14)18(22)25/h3-10H,1-2H3.
What are the key properties of 5-bromo-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)isoindole-1,3-dione?
5-bromo-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)isoindole-1,3-dione has a molecular weight of 412.24 g/mol, XLogP of 3.05, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)isoindole-1,3-dione is sourced from PubChem (CID 1125807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).