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

C23H15BrN4O4 — CID 1108213

IUPAC6-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)c2cccc3c(Br)ccc(c23)C1=O
InChIInChI=1S/C23H15BrN4O4/c1-12-21(13(2)27(25-12)14-6-8-15(9-7-14)28(31)32)26-22(29)17-5-3-4-16-19(24)11-10-18(20(16)17)23(26)30/h3-11H,1-2H3
InChIKeyCONRXYZYPWQQDZ-UHFFFAOYSA-N
MW491.30 g/mol
LogP5.11
Rot. Bonds3

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

6-bromo-2-[3,5-dimethyl-1-(4-nitrophenyl)pyrazol-4-yl]benzo[de]isoquinoline-1,3-dione (PubChem CID 1108213) has the molecular formula C23H15BrN4O4 and a molecular weight of 491.30 g/mol. Its IUPAC name is 6-bromo-2-[3,5-dimethyl-1-(4-nitrophenyl)pyrazol-4-yl]benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name6-bromo-2-[3,5-dimethyl-1-(4-nitrophenyl)pyrazol-4-yl]benzo[de]isoquinoline-1,3-dione
PubChem CID1108213
Molecular FormulaC23H15BrN4O4
Molecular Weight491.30 g/mol
Exact Mass490.03
IUPAC Name6-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)c2cccc3c(Br)ccc(c23)C1=O
InChIInChI=1S/C23H15BrN4O4/c1-12-21(13(2)27(25-12)14-6-8-15(9-7-14)28(31)32)26-22(29)17-5-3-4-16-19(24)11-10-18(20(16)17)23(26)30/h3-11H,1-2H3
InChIKeyCONRXYZYPWQQDZ-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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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-[3,5-dimethyl-1-(4-nitrophenyl)pyrazol-4-yl]benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 6-bromo-2-[3,5-dimethyl-1-(4-nitrophenyl)pyrazol-4-yl]benzo[de]isoquinoline-1,3-dione (CID 1108213) is 6-bromo-2-[3,5-dimethyl-1-(4-nitrophenyl)pyrazol-4-yl]benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 6-bromo-2-[3,5-dimethyl-1-(4-nitrophenyl)pyrazol-4-yl]benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 6-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)c2cccc3c(Br)ccc(c23)C1=O.
What is the InChIKey of 6-bromo-2-[3,5-dimethyl-1-(4-nitrophenyl)pyrazol-4-yl]benzo[de]isoquinoline-1,3-dione?
The InChIKey is CONRXYZYPWQQDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15BrN4O4/c1-12-21(13(2)27(25-12)14-6-8-15(9-7-14)28(31)32)26-22(29)17-5-3-4-16-19(24)11-10-18(20(16)17)23(26)30/h3-11H,1-2H3.
What are the key properties of 6-bromo-2-[3,5-dimethyl-1-(4-nitrophenyl)pyrazol-4-yl]benzo[de]isoquinoline-1,3-dione?
6-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 6-bromo-2-[3,5-dimethyl-1-(4-nitrophenyl)pyrazol-4-yl]benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 1108213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).