6-[[2-(4-bromophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-2-methylbenzo[de]isoquinoline-1,3-dione

C24H17BrN4O3 — CID 3099949

IUPAC6-[[2-(4-bromophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-2-methylbenzo[de]isoquinoline-1,3-dione
SMILESCc1[nH]n(-c2ccc(Br)cc2)c(=O)c1/C=N/c1ccc2c3c(cccc13)C(=O)N(C)C2=O
InChIInChI=1S/C24H17BrN4O3/c1-13-19(24(32)29(27-13)15-8-6-14(25)7-9-15)12-26-20-11-10-18-21-16(20)4-3-5-17(21)22(30)28(2)23(18)31/h3-12,27H,1-2H3/b26-12+
InChIKeyDMOUUKHGUYERGL-RPPGKUMJSA-N
MW489.33 g/mol
LogP4.37
Rot. Bonds3

About 6-[[2-(4-bromophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-2-methylbenzo[de]isoquinoline-1,3-dione

6-[[2-(4-bromophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-2-methylbenzo[de]isoquinoline-1,3-dione (PubChem CID 3099949) has the molecular formula C24H17BrN4O3 and a molecular weight of 489.33 g/mol. Its IUPAC name is 6-[[2-(4-bromophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-2-methylbenzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name6-[[2-(4-bromophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-2-methylbenzo[de]isoquinoline-1,3-dione
PubChem CID3099949
Molecular FormulaC24H17BrN4O3
Molecular Weight489.33 g/mol
Exact Mass488.05
IUPAC Name6-[[2-(4-bromophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-2-methylbenzo[de]isoquinoline-1,3-dione
SMILESCc1[nH]n(-c2ccc(Br)cc2)c(=O)c1/C=N/c1ccc2c3c(cccc13)C(=O)N(C)C2=O
InChIInChI=1S/C24H17BrN4O3/c1-13-19(24(32)29(27-13)15-8-6-14(25)7-9-15)12-26-20-11-10-18-21-16(20)4-3-5-17(21)22(30)28(2)23(18)31/h3-12,27H,1-2H3/b26-12+
InChIKeyDMOUUKHGUYERGL-RPPGKUMJSA-N
XLogP4.37
TPSA87.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.33
LogP ≤ 54.37
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 6-[[2-(4-bromophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-2-methylbenzo[de]isoquinoline-1,3-dione?
The IUPAC name of 6-[[2-(4-bromophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-2-methylbenzo[de]isoquinoline-1,3-dione (CID 3099949) is 6-[[2-(4-bromophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-2-methylbenzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 6-[[2-(4-bromophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-2-methylbenzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 6-[[2-(4-bromophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-2-methylbenzo[de]isoquinoline-1,3-dione is Cc1[nH]n(-c2ccc(Br)cc2)c(=O)c1/C=N/c1ccc2c3c(cccc13)C(=O)N(C)C2=O.
What is the InChIKey of 6-[[2-(4-bromophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-2-methylbenzo[de]isoquinoline-1,3-dione?
The InChIKey is DMOUUKHGUYERGL-RPPGKUMJSA-N. The full InChI is InChI=1S/C24H17BrN4O3/c1-13-19(24(32)29(27-13)15-8-6-14(25)7-9-15)12-26-20-11-10-18-21-16(20)4-3-5-17(21)22(30)28(2)23(18)31/h3-12,27H,1-2H3/b26-12+.
What are the key properties of 6-[[2-(4-bromophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-2-methylbenzo[de]isoquinoline-1,3-dione?
6-[[2-(4-bromophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-2-methylbenzo[de]isoquinoline-1,3-dione has a molecular weight of 489.33 g/mol, XLogP of 4.37, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-(4-bromophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-2-methylbenzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 3099949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).