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

C18H16N4O2 — CID 839988

IUPAC6-amino-2-(1,3,5-trimethylpyrazol-4-yl)benzo[de]isoquinoline-1,3-dione
SMILESCc1nn(C)c(C)c1N1C(=O)c2cccc3c(N)ccc(c23)C1=O
InChIInChI=1S/C18H16N4O2/c1-9-16(10(2)21(3)20-9)22-17(23)12-6-4-5-11-14(19)8-7-13(15(11)12)18(22)24/h4-8H,19H2,1-3H3
InChIKeyOJJIQVMOZAXPHT-UHFFFAOYSA-N
MW320.35 g/mol
LogP2.57
Rot. Bonds1

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

6-amino-2-(1,3,5-trimethylpyrazol-4-yl)benzo[de]isoquinoline-1,3-dione (PubChem CID 839988) has the molecular formula C18H16N4O2 and a molecular weight of 320.35 g/mol. Its IUPAC name is 6-amino-2-(1,3,5-trimethylpyrazol-4-yl)benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name6-amino-2-(1,3,5-trimethylpyrazol-4-yl)benzo[de]isoquinoline-1,3-dione
PubChem CID839988
Molecular FormulaC18H16N4O2
Molecular Weight320.35 g/mol
Exact Mass320.13
IUPAC Name6-amino-2-(1,3,5-trimethylpyrazol-4-yl)benzo[de]isoquinoline-1,3-dione
SMILESCc1nn(C)c(C)c1N1C(=O)c2cccc3c(N)ccc(c23)C1=O
InChIInChI=1S/C18H16N4O2/c1-9-16(10(2)21(3)20-9)22-17(23)12-6-4-5-11-14(19)8-7-13(15(11)12)18(22)24/h4-8H,19H2,1-3H3
InChIKeyOJJIQVMOZAXPHT-UHFFFAOYSA-N
XLogP2.57
TPSA81.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 52.57
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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Related Compounds

1-methyl-N-(1-naphthyl)-3-propyl-1H-pyrazole-5-carboxamide
CID 850765
6-(azepan-1-yl)-2-(3,5-dimethyl-1H-pyrazol-4-yl)benzo[de]isoquinoline-1,3-dione
CID 1347824
2-(1,5-Dimethyl-1H-pyrazol-4-yl)-1H-benzo[de]isoquinoline-1,3(2H)-dione
CID 545069
6-Amino-2-(1,3-dimethylpyrazol-4-yl)benzo[de]isoquinoline-1,3-dione
CID 910931
2-[2-(Dimethylamino)ethyl]-6-(4-phenyltriazol-1-yl)benzo[de]isoquinoline-1,3-dione
CID 52915403
6-(4-Phenyltriazol-1-yl)-2-(2-piperazin-1-ylethyl)benzo[de]isoquinoline-1,3-dione
CID 52915524
3-[3-(Dimethylamino)propyl]-11-methyl-3,11,12,13-tetrazatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),5,7,9(16),10(14),12-hexaene-2,4-dione
CID 56966154
3,11-Bis[3-(dimethylamino)propyl]-3,11,12,13-tetrazatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),5,7,9(16),10(14),12-hexaene-2,4-dione
CID 56966155
11-[2-(Dimethylamino)ethyl]-3-[3-(dimethylamino)propyl]-3,11,12,13-tetrazatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),5,7,9(16),10(14),12-hexaene-2,4-dione
CID 56966156
3-[2-(Dimethylamino)ethyl]-11-[3-(dimethylamino)propyl]-3,11,12,13-tetrazatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),5,7,9(16),10(14),12-hexaene-2,4-dione
CID 56966227
3,11-Bis[2-(dimethylamino)ethyl]-3,11,12,13-tetrazatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),5,7,9(16),10(14),12-hexaene-2,4-dione
CID 56966228
3-[2-(Dimethylamino)ethyl]-11-methyl-3,11,12,13-tetrazatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),5,7,9(16),10(14),12-hexaene-2,4-dione
CID 56966306

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-(1,3,5-trimethylpyrazol-4-yl)benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 6-amino-2-(1,3,5-trimethylpyrazol-4-yl)benzo[de]isoquinoline-1,3-dione (CID 839988) is 6-amino-2-(1,3,5-trimethylpyrazol-4-yl)benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 6-amino-2-(1,3,5-trimethylpyrazol-4-yl)benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 6-amino-2-(1,3,5-trimethylpyrazol-4-yl)benzo[de]isoquinoline-1,3-dione is Cc1nn(C)c(C)c1N1C(=O)c2cccc3c(N)ccc(c23)C1=O.
What is the InChIKey of 6-amino-2-(1,3,5-trimethylpyrazol-4-yl)benzo[de]isoquinoline-1,3-dione?
The InChIKey is OJJIQVMOZAXPHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O2/c1-9-16(10(2)21(3)20-9)22-17(23)12-6-4-5-11-14(19)8-7-13(15(11)12)18(22)24/h4-8H,19H2,1-3H3.
What are the key properties of 6-amino-2-(1,3,5-trimethylpyrazol-4-yl)benzo[de]isoquinoline-1,3-dione?
6-amino-2-(1,3,5-trimethylpyrazol-4-yl)benzo[de]isoquinoline-1,3-dione has a molecular weight of 320.35 g/mol, XLogP of 2.57, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-(1,3,5-trimethylpyrazol-4-yl)benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 839988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).