5-bromo-2-[(E)-[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]benzo[de]isoquinoline-1,3-dione

C25H19BrN4O3 — CID 135451335

IUPAC5-bromo-2-[(E)-[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]benzo[de]isoquinoline-1,3-dione
SMILESCc1ccc(-n2[nH]c(C)c(/C=N/N3C(=O)c4cccc5cc(Br)cc(c45)C3=O)c2=O)cc1C
InChIInChI=1S/C25H19BrN4O3/c1-13-7-8-18(9-14(13)2)29-25(33)21(15(3)28-29)12-27-30-23(31)19-6-4-5-16-10-17(26)11-20(22(16)19)24(30)32/h4-12,28H,1-3H3/b27-12+
InChIKeyYJFGJERFTPYFFI-KKMKTNMSSA-N
MW503.36 g/mol
LogP4.64
Rot. Bonds3

About 5-bromo-2-[(E)-[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]benzo[de]isoquinoline-1,3-dione

5-bromo-2-[(E)-[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]benzo[de]isoquinoline-1,3-dione (PubChem CID 135451335) has the molecular formula C25H19BrN4O3 and a molecular weight of 503.36 g/mol. Its IUPAC name is 5-bromo-2-[(E)-[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name5-bromo-2-[(E)-[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]benzo[de]isoquinoline-1,3-dione
PubChem CID135451335
Molecular FormulaC25H19BrN4O3
Molecular Weight503.36 g/mol
Exact Mass502.06
IUPAC Name5-bromo-2-[(E)-[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]benzo[de]isoquinoline-1,3-dione
SMILESCc1ccc(-n2[nH]c(C)c(/C=N/N3C(=O)c4cccc5cc(Br)cc(c45)C3=O)c2=O)cc1C
InChIInChI=1S/C25H19BrN4O3/c1-13-7-8-18(9-14(13)2)29-25(33)21(15(3)28-29)12-27-30-23(31)19-6-4-5-16-10-17(26)11-20(22(16)19)24(30)32/h4-12,28H,1-3H3/b27-12+
InChIKeyYJFGJERFTPYFFI-KKMKTNMSSA-N
XLogP4.64
TPSA87.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.36
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(E)-[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 5-bromo-2-[(E)-[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]benzo[de]isoquinoline-1,3-dione (CID 135451335) is 5-bromo-2-[(E)-[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 5-bromo-2-[(E)-[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 5-bromo-2-[(E)-[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]benzo[de]isoquinoline-1,3-dione is Cc1ccc(-n2[nH]c(C)c(/C=N/N3C(=O)c4cccc5cc(Br)cc(c45)C3=O)c2=O)cc1C.
What is the InChIKey of 5-bromo-2-[(E)-[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]benzo[de]isoquinoline-1,3-dione?
The InChIKey is YJFGJERFTPYFFI-KKMKTNMSSA-N. The full InChI is InChI=1S/C25H19BrN4O3/c1-13-7-8-18(9-14(13)2)29-25(33)21(15(3)28-29)12-27-30-23(31)19-6-4-5-16-10-17(26)11-20(22(16)19)24(30)32/h4-12,28H,1-3H3/b27-12+.
What are the key properties of 5-bromo-2-[(E)-[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]benzo[de]isoquinoline-1,3-dione?
5-bromo-2-[(E)-[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]benzo[de]isoquinoline-1,3-dione has a molecular weight of 503.36 g/mol, XLogP of 4.64, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(E)-[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 135451335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).