9-(1-bromoethyl)-3,4,7-trimethylpyrazolo[5,4-c]isoquinolin-5-one

C15H16BrN3O — CID 169253598

IUPAC9-(1-bromoethyl)-3,4,7-trimethylpyrazolo[5,4-c]isoquinolin-5-one
SMILESCc1cc(C(C)Br)c2c(c1)c(=O)n(C)c1c2cnn1C
InChIInChI=1S/C15H16BrN3O/c1-8-5-10(9(2)16)13-11(6-8)15(20)18(3)14-12(13)7-17-19(14)4/h5-7,9H,1-4H3
InChIKeyZVLUYKIJPHDMTE-UHFFFAOYSA-N
MW334.22 g/mol
LogP3.19
Rot. Bonds1

About 9-(1-bromoethyl)-3,4,7-trimethylpyrazolo[5,4-c]isoquinolin-5-one

9-(1-bromoethyl)-3,4,7-trimethylpyrazolo[5,4-c]isoquinolin-5-one (PubChem CID 169253598) has the molecular formula C15H16BrN3O and a molecular weight of 334.22 g/mol. Its IUPAC name is 9-(1-bromoethyl)-3,4,7-trimethylpyrazolo[5,4-c]isoquinolin-5-one.

Molecular Properties

Compound Name9-(1-bromoethyl)-3,4,7-trimethylpyrazolo[5,4-c]isoquinolin-5-one
PubChem CID169253598
Molecular FormulaC15H16BrN3O
Molecular Weight334.22 g/mol
Exact Mass333.05
IUPAC Name9-(1-bromoethyl)-3,4,7-trimethylpyrazolo[5,4-c]isoquinolin-5-one
SMILESCc1cc(C(C)Br)c2c(c1)c(=O)n(C)c1c2cnn1C
InChIInChI=1S/C15H16BrN3O/c1-8-5-10(9(2)16)13-11(6-8)15(20)18(3)14-12(13)7-17-19(14)4/h5-7,9H,1-4H3
InChIKeyZVLUYKIJPHDMTE-UHFFFAOYSA-N
XLogP3.19
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.22
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-(1-bromoethyl)-3,4,7-trimethylpyrazolo[5,4-c]isoquinolin-5-one?
The IUPAC name of 9-(1-bromoethyl)-3,4,7-trimethylpyrazolo[5,4-c]isoquinolin-5-one (CID 169253598) is 9-(1-bromoethyl)-3,4,7-trimethylpyrazolo[5,4-c]isoquinolin-5-one.
What is the SMILES notation for 9-(1-bromoethyl)-3,4,7-trimethylpyrazolo[5,4-c]isoquinolin-5-one?
The canonical SMILES for 9-(1-bromoethyl)-3,4,7-trimethylpyrazolo[5,4-c]isoquinolin-5-one is Cc1cc(C(C)Br)c2c(c1)c(=O)n(C)c1c2cnn1C.
What is the InChIKey of 9-(1-bromoethyl)-3,4,7-trimethylpyrazolo[5,4-c]isoquinolin-5-one?
The InChIKey is ZVLUYKIJPHDMTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrN3O/c1-8-5-10(9(2)16)13-11(6-8)15(20)18(3)14-12(13)7-17-19(14)4/h5-7,9H,1-4H3.
What are the key properties of 9-(1-bromoethyl)-3,4,7-trimethylpyrazolo[5,4-c]isoquinolin-5-one?
9-(1-bromoethyl)-3,4,7-trimethylpyrazolo[5,4-c]isoquinolin-5-one has a molecular weight of 334.22 g/mol, XLogP of 3.19, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(1-bromoethyl)-3,4,7-trimethylpyrazolo[5,4-c]isoquinolin-5-one is sourced from PubChem (CID 169253598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).