6-methoxy-4-pyrazol-1-yl-2H-isoquinolin-1-one

C13H11N3O2 — CID 70979009

IUPAC6-methoxy-4-pyrazol-1-yl-2H-isoquinolin-1-one
SMILESCOc1ccc2c(=O)[nH]cc(-n3cccn3)c2c1
InChIInChI=1S/C13H11N3O2/c1-18-9-3-4-10-11(7-9)12(8-14-13(10)17)16-6-2-5-15-16/h2-8H,1H3,(H,14,17)
InChIKeyCASGIUQLMZDXQR-UHFFFAOYSA-N
MW241.25 g/mol
LogP1.72
Rot. Bonds2

About 6-methoxy-4-pyrazol-1-yl-2H-isoquinolin-1-one

6-methoxy-4-pyrazol-1-yl-2H-isoquinolin-1-one (PubChem CID 70979009) has the molecular formula C13H11N3O2 and a molecular weight of 241.25 g/mol. Its IUPAC name is 6-methoxy-4-pyrazol-1-yl-2H-isoquinolin-1-one.

Molecular Properties

Compound Name6-methoxy-4-pyrazol-1-yl-2H-isoquinolin-1-one
PubChem CID70979009
Molecular FormulaC13H11N3O2
Molecular Weight241.25 g/mol
Exact Mass241.09
IUPAC Name6-methoxy-4-pyrazol-1-yl-2H-isoquinolin-1-one
SMILESCOc1ccc2c(=O)[nH]cc(-n3cccn3)c2c1
InChIInChI=1S/C13H11N3O2/c1-18-9-3-4-10-11(7-9)12(8-14-13(10)17)16-6-2-5-15-16/h2-8H,1H3,(H,14,17)
InChIKeyCASGIUQLMZDXQR-UHFFFAOYSA-N
XLogP1.72
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.25
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-4-pyrazol-1-yl-2H-isoquinolin-1-one?
The IUPAC name of 6-methoxy-4-pyrazol-1-yl-2H-isoquinolin-1-one (CID 70979009) is 6-methoxy-4-pyrazol-1-yl-2H-isoquinolin-1-one.
What is the SMILES notation for 6-methoxy-4-pyrazol-1-yl-2H-isoquinolin-1-one?
The canonical SMILES for 6-methoxy-4-pyrazol-1-yl-2H-isoquinolin-1-one is COc1ccc2c(=O)[nH]cc(-n3cccn3)c2c1.
What is the InChIKey of 6-methoxy-4-pyrazol-1-yl-2H-isoquinolin-1-one?
The InChIKey is CASGIUQLMZDXQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O2/c1-18-9-3-4-10-11(7-9)12(8-14-13(10)17)16-6-2-5-15-16/h2-8H,1H3,(H,14,17).
What are the key properties of 6-methoxy-4-pyrazol-1-yl-2H-isoquinolin-1-one?
6-methoxy-4-pyrazol-1-yl-2H-isoquinolin-1-one has a molecular weight of 241.25 g/mol, XLogP of 1.72, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-4-pyrazol-1-yl-2H-isoquinolin-1-one is sourced from PubChem (CID 70979009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).