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

C23H15BrN4O4 — CID 1330826

IUPAC5-bromo-2-[3,5-dimethyl-1-(4-nitrophenyl)pyrazol-4-yl]benzo[de]isoquinoline-1,3-dione
SMILESCc1nn(-c2ccc([N+](=O)[O-])cc2)c(C)c1N1C(=O)c2cccc3cc(Br)cc(c23)C1=O
InChIInChI=1S/C23H15BrN4O4/c1-12-21(13(2)27(25-12)16-6-8-17(9-7-16)28(31)32)26-22(29)18-5-3-4-14-10-15(24)11-19(20(14)18)23(26)30/h3-11H,1-2H3
InChIKeyNQEFNFKYYXQUOE-UHFFFAOYSA-N
MW491.30 g/mol
LogP5.11
Rot. Bonds3

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

5-bromo-2-[3,5-dimethyl-1-(4-nitrophenyl)pyrazol-4-yl]benzo[de]isoquinoline-1,3-dione (PubChem CID 1330826) has the molecular formula C23H15BrN4O4 and a molecular weight of 491.30 g/mol. Its IUPAC name is 5-bromo-2-[3,5-dimethyl-1-(4-nitrophenyl)pyrazol-4-yl]benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name5-bromo-2-[3,5-dimethyl-1-(4-nitrophenyl)pyrazol-4-yl]benzo[de]isoquinoline-1,3-dione
PubChem CID1330826
Molecular FormulaC23H15BrN4O4
Molecular Weight491.30 g/mol
Exact Mass490.03
IUPAC Name5-bromo-2-[3,5-dimethyl-1-(4-nitrophenyl)pyrazol-4-yl]benzo[de]isoquinoline-1,3-dione
SMILESCc1nn(-c2ccc([N+](=O)[O-])cc2)c(C)c1N1C(=O)c2cccc3cc(Br)cc(c23)C1=O
InChIInChI=1S/C23H15BrN4O4/c1-12-21(13(2)27(25-12)16-6-8-17(9-7-16)28(31)32)26-22(29)18-5-3-4-14-10-15(24)11-19(20(14)18)23(26)30/h3-11H,1-2H3
InChIKeyNQEFNFKYYXQUOE-UHFFFAOYSA-N
XLogP5.11
TPSA98.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.30
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

6-bromo-2-[3,5-dimethyl-1-(4-nitrophenyl)pyrazol-4-yl]benzo[de]isoquinoline-1,3-dione
CID 1108213
2-[1-(3,4-dimethylphenyl)-3,5-dimethylpyrazol-4-yl]benzo[de]isoquinoline-1,3-dione
CID 21215006
5-nitro-2-[6-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)-2-pyridinyl]benzo[de]isoquinoline-1,3-dione
CID 100820812
5-nitro-2-phenylbenzo[de]isoquinoline-1,3-dione
CID 871569
4-(5-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)-2-carboxyphenolate
CID 54678235
2-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-5-nitrobenzo[de]isoquinoline-1,3-dione
CID 130471856
5-nitro-2-pyridin-2-ylbenzo[de]isoquinoline-1,3-dione
CID 762418
6-nitro-2-(1,3,5-trimethylpyrazol-4-yl)benzo[de]isoquinoline-1,3-dione
CID 1142443
3-methyl-11-(4-nitrophenyl)-5-phenyl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione
CID 11538564
2-(2-bromo-6-methyl-4-nitrophenyl)isoindole-1,3-dione
CID 168516023
5-bromo-2-(2,2-dimethylpropyl)benzo[de]isoquinoline-1,3-dione
CID 57338929
[3,5-dimethyl-1-(4-nitrophenyl)pyrazol-4-yl]-phenylmethanone
CID 10734536

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[3,5-dimethyl-1-(4-nitrophenyl)pyrazol-4-yl]benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 5-bromo-2-[3,5-dimethyl-1-(4-nitrophenyl)pyrazol-4-yl]benzo[de]isoquinoline-1,3-dione (CID 1330826) is 5-bromo-2-[3,5-dimethyl-1-(4-nitrophenyl)pyrazol-4-yl]benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 5-bromo-2-[3,5-dimethyl-1-(4-nitrophenyl)pyrazol-4-yl]benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 5-bromo-2-[3,5-dimethyl-1-(4-nitrophenyl)pyrazol-4-yl]benzo[de]isoquinoline-1,3-dione is Cc1nn(-c2ccc([N+](=O)[O-])cc2)c(C)c1N1C(=O)c2cccc3cc(Br)cc(c23)C1=O.
What is the InChIKey of 5-bromo-2-[3,5-dimethyl-1-(4-nitrophenyl)pyrazol-4-yl]benzo[de]isoquinoline-1,3-dione?
The InChIKey is NQEFNFKYYXQUOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15BrN4O4/c1-12-21(13(2)27(25-12)16-6-8-17(9-7-16)28(31)32)26-22(29)18-5-3-4-14-10-15(24)11-19(20(14)18)23(26)30/h3-11H,1-2H3.
What are the key properties of 5-bromo-2-[3,5-dimethyl-1-(4-nitrophenyl)pyrazol-4-yl]benzo[de]isoquinoline-1,3-dione?
5-bromo-2-[3,5-dimethyl-1-(4-nitrophenyl)pyrazol-4-yl]benzo[de]isoquinoline-1,3-dione has a molecular weight of 491.30 g/mol, XLogP of 5.11, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[3,5-dimethyl-1-(4-nitrophenyl)pyrazol-4-yl]benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 1330826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).