6-bromo-2-(3,5-dimethyl-1H-pyrazol-4-yl)benzo[de]isoquinoline-1,3-dione

C17H12BrN3O2 — CID 1108211

IUPAC6-bromo-2-(3,5-dimethyl-1H-pyrazol-4-yl)benzo[de]isoquinoline-1,3-dione
SMILESCc1n[nH]c(C)c1N1C(=O)c2cccc3c(Br)ccc(c23)C1=O
InChIInChI=1S/C17H12BrN3O2/c1-8-15(9(2)20-19-8)21-16(22)11-5-3-4-10-13(18)7-6-12(14(10)11)17(21)23/h3-7H,1-2H3,(H,19,20)
InChIKeyUKRUVKDTLCRXNL-UHFFFAOYSA-N
MW370.21 g/mol
LogP3.74
Rot. Bonds1

About 6-bromo-2-(3,5-dimethyl-1H-pyrazol-4-yl)benzo[de]isoquinoline-1,3-dione

6-bromo-2-(3,5-dimethyl-1H-pyrazol-4-yl)benzo[de]isoquinoline-1,3-dione (PubChem CID 1108211) has the molecular formula C17H12BrN3O2 and a molecular weight of 370.21 g/mol. Its IUPAC name is 6-bromo-2-(3,5-dimethyl-1H-pyrazol-4-yl)benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name6-bromo-2-(3,5-dimethyl-1H-pyrazol-4-yl)benzo[de]isoquinoline-1,3-dione
PubChem CID1108211
Molecular FormulaC17H12BrN3O2
Molecular Weight370.21 g/mol
Exact Mass369.01
IUPAC Name6-bromo-2-(3,5-dimethyl-1H-pyrazol-4-yl)benzo[de]isoquinoline-1,3-dione
SMILESCc1n[nH]c(C)c1N1C(=O)c2cccc3c(Br)ccc(c23)C1=O
InChIInChI=1S/C17H12BrN3O2/c1-8-15(9(2)20-19-8)21-16(22)11-5-3-4-10-13(18)7-6-12(14(10)11)17(21)23/h3-7H,1-2H3,(H,19,20)
InChIKeyUKRUVKDTLCRXNL-UHFFFAOYSA-N
XLogP3.74
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.21
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-(3,5-dimethyl-1H-pyrazol-4-yl)benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 6-bromo-2-(3,5-dimethyl-1H-pyrazol-4-yl)benzo[de]isoquinoline-1,3-dione (CID 1108211) is 6-bromo-2-(3,5-dimethyl-1H-pyrazol-4-yl)benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 6-bromo-2-(3,5-dimethyl-1H-pyrazol-4-yl)benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 6-bromo-2-(3,5-dimethyl-1H-pyrazol-4-yl)benzo[de]isoquinoline-1,3-dione is Cc1n[nH]c(C)c1N1C(=O)c2cccc3c(Br)ccc(c23)C1=O.
What is the InChIKey of 6-bromo-2-(3,5-dimethyl-1H-pyrazol-4-yl)benzo[de]isoquinoline-1,3-dione?
The InChIKey is UKRUVKDTLCRXNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrN3O2/c1-8-15(9(2)20-19-8)21-16(22)11-5-3-4-10-13(18)7-6-12(14(10)11)17(21)23/h3-7H,1-2H3,(H,19,20).
What are the key properties of 6-bromo-2-(3,5-dimethyl-1H-pyrazol-4-yl)benzo[de]isoquinoline-1,3-dione?
6-bromo-2-(3,5-dimethyl-1H-pyrazol-4-yl)benzo[de]isoquinoline-1,3-dione has a molecular weight of 370.21 g/mol, XLogP of 3.74, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-(3,5-dimethyl-1H-pyrazol-4-yl)benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 1108211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).