9-(1-bromoethyl)-4-ethyl-7-methyl-3-pyridin-2-ylpyrazolo[5,4-c]isoquinolin-5-one

C20H19BrN4O — CID 169253579

IUPAC9-(1-bromoethyl)-4-ethyl-7-methyl-3-pyridin-2-ylpyrazolo[5,4-c]isoquinolin-5-one
SMILESCCn1c(=O)c2cc(C)cc(C(C)Br)c2c2cnn(-c3ccccn3)c21
InChIInChI=1S/C20H19BrN4O/c1-4-24-19-16(11-23-25(19)17-7-5-6-8-22-17)18-14(13(3)21)9-12(2)10-15(18)20(24)26/h5-11,13H,4H2,1-3H3
InChIKeyBCSVTYDSGKGJTQ-UHFFFAOYSA-N
MW411.30 g/mol
LogP4.52
Rot. Bonds3

About 9-(1-bromoethyl)-4-ethyl-7-methyl-3-pyridin-2-ylpyrazolo[5,4-c]isoquinolin-5-one

9-(1-bromoethyl)-4-ethyl-7-methyl-3-pyridin-2-ylpyrazolo[5,4-c]isoquinolin-5-one (PubChem CID 169253579) has the molecular formula C20H19BrN4O and a molecular weight of 411.30 g/mol. Its IUPAC name is 9-(1-bromoethyl)-4-ethyl-7-methyl-3-pyridin-2-ylpyrazolo[5,4-c]isoquinolin-5-one.

Molecular Properties

Compound Name9-(1-bromoethyl)-4-ethyl-7-methyl-3-pyridin-2-ylpyrazolo[5,4-c]isoquinolin-5-one
PubChem CID169253579
Molecular FormulaC20H19BrN4O
Molecular Weight411.30 g/mol
Exact Mass410.07
IUPAC Name9-(1-bromoethyl)-4-ethyl-7-methyl-3-pyridin-2-ylpyrazolo[5,4-c]isoquinolin-5-one
SMILESCCn1c(=O)c2cc(C)cc(C(C)Br)c2c2cnn(-c3ccccn3)c21
InChIInChI=1S/C20H19BrN4O/c1-4-24-19-16(11-23-25(19)17-7-5-6-8-22-17)18-14(13(3)21)9-12(2)10-15(18)20(24)26/h5-11,13H,4H2,1-3H3
InChIKeyBCSVTYDSGKGJTQ-UHFFFAOYSA-N
XLogP4.52
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.30
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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)-4-ethyl-7-methyl-3-pyridin-2-ylpyrazolo[5,4-c]isoquinolin-5-one?
The IUPAC name of 9-(1-bromoethyl)-4-ethyl-7-methyl-3-pyridin-2-ylpyrazolo[5,4-c]isoquinolin-5-one (CID 169253579) is 9-(1-bromoethyl)-4-ethyl-7-methyl-3-pyridin-2-ylpyrazolo[5,4-c]isoquinolin-5-one.
What is the SMILES notation for 9-(1-bromoethyl)-4-ethyl-7-methyl-3-pyridin-2-ylpyrazolo[5,4-c]isoquinolin-5-one?
The canonical SMILES for 9-(1-bromoethyl)-4-ethyl-7-methyl-3-pyridin-2-ylpyrazolo[5,4-c]isoquinolin-5-one is CCn1c(=O)c2cc(C)cc(C(C)Br)c2c2cnn(-c3ccccn3)c21.
What is the InChIKey of 9-(1-bromoethyl)-4-ethyl-7-methyl-3-pyridin-2-ylpyrazolo[5,4-c]isoquinolin-5-one?
The InChIKey is BCSVTYDSGKGJTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN4O/c1-4-24-19-16(11-23-25(19)17-7-5-6-8-22-17)18-14(13(3)21)9-12(2)10-15(18)20(24)26/h5-11,13H,4H2,1-3H3.
What are the key properties of 9-(1-bromoethyl)-4-ethyl-7-methyl-3-pyridin-2-ylpyrazolo[5,4-c]isoquinolin-5-one?
9-(1-bromoethyl)-4-ethyl-7-methyl-3-pyridin-2-ylpyrazolo[5,4-c]isoquinolin-5-one has a molecular weight of 411.30 g/mol, XLogP of 4.52, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(1-bromoethyl)-4-ethyl-7-methyl-3-pyridin-2-ylpyrazolo[5,4-c]isoquinolin-5-one is sourced from PubChem (CID 169253579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).