1-(2-amino-1,3-dioxobenzo[de]isoquinolin-6-yl)-5-(2,6-dimethoxyphenyl)pyrazole-3-carboxylic acid

C24H18N4O6 — CID 23364597

IUPAC1-(2-amino-1,3-dioxobenzo[de]isoquinolin-6-yl)-5-(2,6-dimethoxyphenyl)pyrazole-3-carboxylic acid
SMILESCOc1cccc(OC)c1-c1cc(C(=O)O)nn1-c1ccc2c3c(cccc13)C(=O)N(N)C2=O
InChIInChI=1S/C24H18N4O6/c1-33-18-7-4-8-19(34-2)21(18)17-11-15(24(31)32)26-28(17)16-10-9-14-20-12(16)5-3-6-13(20)22(29)27(25)23(14)30/h3-11H,25H2,1-2H3,(H,31,32)
InChIKeyZWDLMAFZVLIELQ-UHFFFAOYSA-N
MW458.43 g/mol
LogP2.88
Rot. Bonds5

About 1-(2-amino-1,3-dioxobenzo[de]isoquinolin-6-yl)-5-(2,6-dimethoxyphenyl)pyrazole-3-carboxylic acid

1-(2-amino-1,3-dioxobenzo[de]isoquinolin-6-yl)-5-(2,6-dimethoxyphenyl)pyrazole-3-carboxylic acid (PubChem CID 23364597) has the molecular formula C24H18N4O6 and a molecular weight of 458.43 g/mol. Its IUPAC name is 1-(2-amino-1,3-dioxobenzo[de]isoquinolin-6-yl)-5-(2,6-dimethoxyphenyl)pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-amino-1,3-dioxobenzo[de]isoquinolin-6-yl)-5-(2,6-dimethoxyphenyl)pyrazole-3-carboxylic acid
PubChem CID23364597
Molecular FormulaC24H18N4O6
Molecular Weight458.43 g/mol
Exact Mass458.12
IUPAC Name1-(2-amino-1,3-dioxobenzo[de]isoquinolin-6-yl)-5-(2,6-dimethoxyphenyl)pyrazole-3-carboxylic acid
SMILESCOc1cccc(OC)c1-c1cc(C(=O)O)nn1-c1ccc2c3c(cccc13)C(=O)N(N)C2=O
InChIInChI=1S/C24H18N4O6/c1-33-18-7-4-8-19(34-2)21(18)17-11-15(24(31)32)26-28(17)16-10-9-14-20-12(16)5-3-6-13(20)22(29)27(25)23(14)30/h3-11H,25H2,1-2H3,(H,31,32)
InChIKeyZWDLMAFZVLIELQ-UHFFFAOYSA-N
XLogP2.88
TPSA136.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.43
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-(2-amino-1,3-dioxobenzo[de]isoquinolin-6-yl)-5-(2,6-dimethoxyphenyl)pyrazole-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(2,6-dimethoxyphenyl)-1-naphthalen-1-ylpyrazole-3-carboxylic acid
CID 118395913
5-(2,6-dimethoxyphenyl)-1-[4-(methylcarbamoyl)naphthalen-1-yl]pyrazole-3-carboxylic acid
CID 23364588
5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carboxylic acid
CID 118395944
1-(2-chlorophenyl)-5-(2-methoxyphenyl)pyrazole-3-carboxylic acid
CID 82220353
1-(3-carboxy-4-chlorophenyl)-5-(2,6-dimethoxyphenyl)pyrazole-3-carboxylic acid
CID 22111795
2-amino-1,3-dioxobenzo[de]isoquinoline-6-carboxylic acid
CID 786782
cyclohexyl-[5-(2,6-dimethoxyphenyl)-1-naphthalen-1-ylpyrazol-3-yl]methanone
CID 118395875
5-(2-hydroxy-3-methoxyphenyl)-1-methylpyrazole-3-carboxylic acid
CID 136998005
2-[[1-(4-carbamoylnaphthalen-1-yl)-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]-2-cyclohexylacetic acid
CID 23364593
2-[[1-(4-carbamoylnaphthalen-1-yl)-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]adamantane-2-carboxylic acid
CID 15291988
methyl 1-(7-chloroquinolin-4-yl)-5-(2,6-dimethoxyphenyl)pyrazole-3-carboxylate
CID 66781547
5-(4-fluoro-2-methoxyphenyl)-1-methylpyrazole-3-carboxylic acid
CID 68642030

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-1,3-dioxobenzo[de]isoquinolin-6-yl)-5-(2,6-dimethoxyphenyl)pyrazole-3-carboxylic acid?
The IUPAC name of 1-(2-amino-1,3-dioxobenzo[de]isoquinolin-6-yl)-5-(2,6-dimethoxyphenyl)pyrazole-3-carboxylic acid (CID 23364597) is 1-(2-amino-1,3-dioxobenzo[de]isoquinolin-6-yl)-5-(2,6-dimethoxyphenyl)pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-(2-amino-1,3-dioxobenzo[de]isoquinolin-6-yl)-5-(2,6-dimethoxyphenyl)pyrazole-3-carboxylic acid?
The canonical SMILES for 1-(2-amino-1,3-dioxobenzo[de]isoquinolin-6-yl)-5-(2,6-dimethoxyphenyl)pyrazole-3-carboxylic acid is COc1cccc(OC)c1-c1cc(C(=O)O)nn1-c1ccc2c3c(cccc13)C(=O)N(N)C2=O.
What is the InChIKey of 1-(2-amino-1,3-dioxobenzo[de]isoquinolin-6-yl)-5-(2,6-dimethoxyphenyl)pyrazole-3-carboxylic acid?
The InChIKey is ZWDLMAFZVLIELQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N4O6/c1-33-18-7-4-8-19(34-2)21(18)17-11-15(24(31)32)26-28(17)16-10-9-14-20-12(16)5-3-6-13(20)22(29)27(25)23(14)30/h3-11H,25H2,1-2H3,(H,31,32).
What are the key properties of 1-(2-amino-1,3-dioxobenzo[de]isoquinolin-6-yl)-5-(2,6-dimethoxyphenyl)pyrazole-3-carboxylic acid?
1-(2-amino-1,3-dioxobenzo[de]isoquinolin-6-yl)-5-(2,6-dimethoxyphenyl)pyrazole-3-carboxylic acid has a molecular weight of 458.43 g/mol, XLogP of 2.88, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-1,3-dioxobenzo[de]isoquinolin-6-yl)-5-(2,6-dimethoxyphenyl)pyrazole-3-carboxylic acid is sourced from PubChem (CID 23364597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).