6-bromo-2-(1-ethyl-3,5-dimethylpyrazol-4-yl)benzo[de]isoquinoline-1,3-dione

C19H16BrN3O2 — CID 1221189

IUPAC6-bromo-2-(1-ethyl-3,5-dimethylpyrazol-4-yl)benzo[de]isoquinoline-1,3-dione
SMILESCCn1nc(C)c(N2C(=O)c3cccc4c(Br)ccc(c34)C2=O)c1C
InChIInChI=1S/C19H16BrN3O2/c1-4-22-11(3)17(10(2)21-22)23-18(24)13-7-5-6-12-15(20)9-8-14(16(12)13)19(23)25/h5-9H,4H2,1-3H3
InChIKeyMCDHFVPKKALHAI-UHFFFAOYSA-N
MW398.26 g/mol
LogP4.24
Rot. Bonds2

About 6-bromo-2-(1-ethyl-3,5-dimethylpyrazol-4-yl)benzo[de]isoquinoline-1,3-dione

6-bromo-2-(1-ethyl-3,5-dimethylpyrazol-4-yl)benzo[de]isoquinoline-1,3-dione (PubChem CID 1221189) has the molecular formula C19H16BrN3O2 and a molecular weight of 398.26 g/mol. Its IUPAC name is 6-bromo-2-(1-ethyl-3,5-dimethylpyrazol-4-yl)benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name6-bromo-2-(1-ethyl-3,5-dimethylpyrazol-4-yl)benzo[de]isoquinoline-1,3-dione
PubChem CID1221189
Molecular FormulaC19H16BrN3O2
Molecular Weight398.26 g/mol
Exact Mass397.04
IUPAC Name6-bromo-2-(1-ethyl-3,5-dimethylpyrazol-4-yl)benzo[de]isoquinoline-1,3-dione
SMILESCCn1nc(C)c(N2C(=O)c3cccc4c(Br)ccc(c34)C2=O)c1C
InChIInChI=1S/C19H16BrN3O2/c1-4-22-11(3)17(10(2)21-22)23-18(24)13-7-5-6-12-15(20)9-8-14(16(12)13)19(23)25/h5-9H,4H2,1-3H3
InChIKeyMCDHFVPKKALHAI-UHFFFAOYSA-N
XLogP4.24
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.26
LogP ≤ 54.24
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 6-bromo-2-(1-ethyl-3,5-dimethylpyrazol-4-yl)benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 6-bromo-2-(1-ethyl-3,5-dimethylpyrazol-4-yl)benzo[de]isoquinoline-1,3-dione (CID 1221189) is 6-bromo-2-(1-ethyl-3,5-dimethylpyrazol-4-yl)benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 6-bromo-2-(1-ethyl-3,5-dimethylpyrazol-4-yl)benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 6-bromo-2-(1-ethyl-3,5-dimethylpyrazol-4-yl)benzo[de]isoquinoline-1,3-dione is CCn1nc(C)c(N2C(=O)c3cccc4c(Br)ccc(c34)C2=O)c1C.
What is the InChIKey of 6-bromo-2-(1-ethyl-3,5-dimethylpyrazol-4-yl)benzo[de]isoquinoline-1,3-dione?
The InChIKey is MCDHFVPKKALHAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrN3O2/c1-4-22-11(3)17(10(2)21-22)23-18(24)13-7-5-6-12-15(20)9-8-14(16(12)13)19(23)25/h5-9H,4H2,1-3H3.
What are the key properties of 6-bromo-2-(1-ethyl-3,5-dimethylpyrazol-4-yl)benzo[de]isoquinoline-1,3-dione?
6-bromo-2-(1-ethyl-3,5-dimethylpyrazol-4-yl)benzo[de]isoquinoline-1,3-dione has a molecular weight of 398.26 g/mol, XLogP of 4.24, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-(1-ethyl-3,5-dimethylpyrazol-4-yl)benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 1221189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).