6-amino-2-(1,3-dimethylpyrazol-4-yl)benzo[de]isoquinoline-1,3-dione

C17H14N4O2 — CID 910931

IUPAC6-amino-2-(1,3-dimethylpyrazol-4-yl)benzo[de]isoquinoline-1,3-dione
SMILESCc1nn(C)cc1N1C(=O)c2cccc3c(N)ccc(c23)C1=O
InChIInChI=1S/C17H14N4O2/c1-9-14(8-20(2)19-9)21-16(22)11-5-3-4-10-13(18)7-6-12(15(10)11)17(21)23/h3-8H,18H2,1-2H3
InChIKeyAAMQSXQCUWRKJL-UHFFFAOYSA-N
MW306.33 g/mol
LogP2.26
Rot. Bonds1

About 6-amino-2-(1,3-dimethylpyrazol-4-yl)benzo[de]isoquinoline-1,3-dione

6-amino-2-(1,3-dimethylpyrazol-4-yl)benzo[de]isoquinoline-1,3-dione (PubChem CID 910931) has the molecular formula C17H14N4O2 and a molecular weight of 306.33 g/mol. Its IUPAC name is 6-amino-2-(1,3-dimethylpyrazol-4-yl)benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name6-amino-2-(1,3-dimethylpyrazol-4-yl)benzo[de]isoquinoline-1,3-dione
PubChem CID910931
Molecular FormulaC17H14N4O2
Molecular Weight306.33 g/mol
Exact Mass306.11
IUPAC Name6-amino-2-(1,3-dimethylpyrazol-4-yl)benzo[de]isoquinoline-1,3-dione
SMILESCc1nn(C)cc1N1C(=O)c2cccc3c(N)ccc(c23)C1=O
InChIInChI=1S/C17H14N4O2/c1-9-14(8-20(2)19-9)21-16(22)11-5-3-4-10-13(18)7-6-12(15(10)11)17(21)23/h3-8H,18H2,1-2H3
InChIKeyAAMQSXQCUWRKJL-UHFFFAOYSA-N
XLogP2.26
TPSA81.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.33
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-amino-2-(1,3-dimethylpyrazol-4-yl)benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 6-amino-2-(1,3-dimethylpyrazol-4-yl)benzo[de]isoquinoline-1,3-dione (CID 910931) is 6-amino-2-(1,3-dimethylpyrazol-4-yl)benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 6-amino-2-(1,3-dimethylpyrazol-4-yl)benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 6-amino-2-(1,3-dimethylpyrazol-4-yl)benzo[de]isoquinoline-1,3-dione is Cc1nn(C)cc1N1C(=O)c2cccc3c(N)ccc(c23)C1=O.
What is the InChIKey of 6-amino-2-(1,3-dimethylpyrazol-4-yl)benzo[de]isoquinoline-1,3-dione?
The InChIKey is AAMQSXQCUWRKJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O2/c1-9-14(8-20(2)19-9)21-16(22)11-5-3-4-10-13(18)7-6-12(15(10)11)17(21)23/h3-8H,18H2,1-2H3.
What are the key properties of 6-amino-2-(1,3-dimethylpyrazol-4-yl)benzo[de]isoquinoline-1,3-dione?
6-amino-2-(1,3-dimethylpyrazol-4-yl)benzo[de]isoquinoline-1,3-dione has a molecular weight of 306.33 g/mol, XLogP of 2.26, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-(1,3-dimethylpyrazol-4-yl)benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 910931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).