6-chloro-2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]benzo[de]isoquinoline-1,3-dione

C17H12ClN5O4 — CID 2828048

IUPAC6-chloro-2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]benzo[de]isoquinoline-1,3-dione
SMILESCc1nn(C)c(NN2C(=O)c3cccc4c(Cl)ccc(c34)C2=O)c1[N+](=O)[O-]
InChIInChI=1S/C17H12ClN5O4/c1-8-14(23(26)27)15(21(2)19-8)20-22-16(24)10-5-3-4-9-12(18)7-6-11(13(9)10)17(22)25/h3-7,20H,1-2H3
InChIKeyANUITJULPBPBHL-UHFFFAOYSA-N
MW385.77 g/mol
LogP3.07
Rot. Bonds3

About 6-chloro-2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]benzo[de]isoquinoline-1,3-dione

6-chloro-2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]benzo[de]isoquinoline-1,3-dione (PubChem CID 2828048) has the molecular formula C17H12ClN5O4 and a molecular weight of 385.77 g/mol. Its IUPAC name is 6-chloro-2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name6-chloro-2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]benzo[de]isoquinoline-1,3-dione
PubChem CID2828048
Molecular FormulaC17H12ClN5O4
Molecular Weight385.77 g/mol
Exact Mass385.06
IUPAC Name6-chloro-2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]benzo[de]isoquinoline-1,3-dione
SMILESCc1nn(C)c(NN2C(=O)c3cccc4c(Cl)ccc(c34)C2=O)c1[N+](=O)[O-]
InChIInChI=1S/C17H12ClN5O4/c1-8-14(23(26)27)15(21(2)19-8)20-22-16(24)10-5-3-4-9-12(18)7-6-11(13(9)10)17(22)25/h3-7,20H,1-2H3
InChIKeyANUITJULPBPBHL-UHFFFAOYSA-N
XLogP3.07
TPSA110.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.77
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}

Analyze 6-chloro-2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]benzo[de]isoquinoline-1,3-dione with MolForge

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Related Compounds

1,3-dimethyl-4-nitro-N-pyrrol-1-ylpyrazol-5-amine
CID 79107523
6-nitro-2-(1,3,5-trimethylpyrazol-4-yl)benzo[de]isoquinoline-1,3-dione
CID 1142443
6-chloro-2-[(6-chloro-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]benzo[de]isoquinoline-1,3-dione
CID 59769099
(1,3-dimethyl-4-nitropyrazol-5-yl)hydrazine
CID 3537257
2-(3,4-dichlorophenyl)-6-nitrobenzo[de]isoquinoline-1,3-dione
CID 86279524
2-(2,4-dinitroanilino)-6-nitrobenzo[de]isoquinoline-1,3-dione
CID 633202
N-[2-(4-chlorophenyl)ethyl]-1,3-dimethyl-4-nitropyrazol-5-amine
CID 2807341
6-bromo-2-(2-methylanilino)-5-nitrobenzo[de]isoquinoline-1,3-dione
CID 16761013
6-chloro-2-[(2S)-1-hydroxybutan-2-yl]benzo[de]isoquinoline-1,3-dione
CID 95988055
6-chloro-2-(1,3,6-trimethyl-2-oxobenzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione
CID 130471855
N-(3-chloro-2-methylphenyl)-1,3-dimethyl-4-nitropyrazole-5-carboxamide
CID 19480608
1,3-dimethyl-N-[(4-methylphenyl)methyl]-4-nitropyrazol-5-amine
CID 43533042

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 6-chloro-2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]benzo[de]isoquinoline-1,3-dione (CID 2828048) is 6-chloro-2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 6-chloro-2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 6-chloro-2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]benzo[de]isoquinoline-1,3-dione is Cc1nn(C)c(NN2C(=O)c3cccc4c(Cl)ccc(c34)C2=O)c1[N+](=O)[O-].
What is the InChIKey of 6-chloro-2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]benzo[de]isoquinoline-1,3-dione?
The InChIKey is ANUITJULPBPBHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClN5O4/c1-8-14(23(26)27)15(21(2)19-8)20-22-16(24)10-5-3-4-9-12(18)7-6-11(13(9)10)17(22)25/h3-7,20H,1-2H3.
What are the key properties of 6-chloro-2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]benzo[de]isoquinoline-1,3-dione?
6-chloro-2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]benzo[de]isoquinoline-1,3-dione has a molecular weight of 385.77 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 2828048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).