8-bromo-4-methyl-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolo[3,4-c]quinoline-1,3-dione

C18H15BrN4O2 — CID 23645156

IUPAC8-bromo-4-methyl-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolo[3,4-c]quinoline-1,3-dione
SMILESCc1nc2ccc(Br)cc2c2c1C(=O)N(c1c(C)nn(C)c1C)C2=O
InChIInChI=1S/C18H15BrN4O2/c1-8-14-15(12-7-11(19)5-6-13(12)20-8)18(25)23(17(14)24)16-9(2)21-22(4)10(16)3/h5-7H,1-4H3
InChIKeyBDSOZOJTMBFQBY-UHFFFAOYSA-N
MW399.25 g/mol
LogP3.46
Rot. Bonds1

About 8-bromo-4-methyl-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolo[3,4-c]quinoline-1,3-dione

8-bromo-4-methyl-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolo[3,4-c]quinoline-1,3-dione (PubChem CID 23645156) has the molecular formula C18H15BrN4O2 and a molecular weight of 399.25 g/mol. Its IUPAC name is 8-bromo-4-methyl-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolo[3,4-c]quinoline-1,3-dione.

Molecular Properties

Compound Name8-bromo-4-methyl-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolo[3,4-c]quinoline-1,3-dione
PubChem CID23645156
Molecular FormulaC18H15BrN4O2
Molecular Weight399.25 g/mol
Exact Mass398.04
IUPAC Name8-bromo-4-methyl-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolo[3,4-c]quinoline-1,3-dione
SMILESCc1nc2ccc(Br)cc2c2c1C(=O)N(c1c(C)nn(C)c1C)C2=O
InChIInChI=1S/C18H15BrN4O2/c1-8-14-15(12-7-11(19)5-6-13(12)20-8)18(25)23(17(14)24)16-9(2)21-22(4)10(16)3/h5-7H,1-4H3
InChIKeyBDSOZOJTMBFQBY-UHFFFAOYSA-N
XLogP3.46
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.25
LogP ≤ 53.46
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 8-bromo-4-methyl-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolo[3,4-c]quinoline-1,3-dione?
The IUPAC name of 8-bromo-4-methyl-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolo[3,4-c]quinoline-1,3-dione (CID 23645156) is 8-bromo-4-methyl-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolo[3,4-c]quinoline-1,3-dione.
What is the SMILES notation for 8-bromo-4-methyl-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolo[3,4-c]quinoline-1,3-dione?
The canonical SMILES for 8-bromo-4-methyl-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolo[3,4-c]quinoline-1,3-dione is Cc1nc2ccc(Br)cc2c2c1C(=O)N(c1c(C)nn(C)c1C)C2=O.
What is the InChIKey of 8-bromo-4-methyl-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolo[3,4-c]quinoline-1,3-dione?
The InChIKey is BDSOZOJTMBFQBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrN4O2/c1-8-14-15(12-7-11(19)5-6-13(12)20-8)18(25)23(17(14)24)16-9(2)21-22(4)10(16)3/h5-7H,1-4H3.
What are the key properties of 8-bromo-4-methyl-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolo[3,4-c]quinoline-1,3-dione?
8-bromo-4-methyl-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolo[3,4-c]quinoline-1,3-dione has a molecular weight of 399.25 g/mol, XLogP of 3.46, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-4-methyl-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolo[3,4-c]quinoline-1,3-dione is sourced from PubChem (CID 23645156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).