7-(3-methylpyrazol-1-yl)-2H-isoquinolin-1-one

C13H11N3O — CID 50982523

IUPAC7-(3-methylpyrazol-1-yl)-2H-isoquinolin-1-one
SMILESCc1ccn(-c2ccc3cc[nH]c(=O)c3c2)n1
InChIInChI=1S/C13H11N3O/c1-9-5-7-16(15-9)11-3-2-10-4-6-14-13(17)12(10)8-11/h2-8H,1H3,(H,14,17)
InChIKeyKJSIRHGIHVMSBX-UHFFFAOYSA-N
MW225.25 g/mol
LogP2.02
Rot. Bonds1

About 7-(3-methylpyrazol-1-yl)-2H-isoquinolin-1-one

7-(3-methylpyrazol-1-yl)-2H-isoquinolin-1-one (PubChem CID 50982523) has the molecular formula C13H11N3O and a molecular weight of 225.25 g/mol. Its IUPAC name is 7-(3-methylpyrazol-1-yl)-2H-isoquinolin-1-one.

Molecular Properties

Compound Name7-(3-methylpyrazol-1-yl)-2H-isoquinolin-1-one
PubChem CID50982523
Molecular FormulaC13H11N3O
Molecular Weight225.25 g/mol
Exact Mass225.09
IUPAC Name7-(3-methylpyrazol-1-yl)-2H-isoquinolin-1-one
SMILESCc1ccn(-c2ccc3cc[nH]c(=O)c3c2)n1
InChIInChI=1S/C13H11N3O/c1-9-5-7-16(15-9)11-3-2-10-4-6-14-13(17)12(10)8-11/h2-8H,1H3,(H,14,17)
InChIKeyKJSIRHGIHVMSBX-UHFFFAOYSA-N
XLogP2.02
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.25
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-(3-methylpyrazol-1-yl)-2H-isoquinolin-1-one?
The IUPAC name of 7-(3-methylpyrazol-1-yl)-2H-isoquinolin-1-one (CID 50982523) is 7-(3-methylpyrazol-1-yl)-2H-isoquinolin-1-one.
What is the SMILES notation for 7-(3-methylpyrazol-1-yl)-2H-isoquinolin-1-one?
The canonical SMILES for 7-(3-methylpyrazol-1-yl)-2H-isoquinolin-1-one is Cc1ccn(-c2ccc3cc[nH]c(=O)c3c2)n1.
What is the InChIKey of 7-(3-methylpyrazol-1-yl)-2H-isoquinolin-1-one?
The InChIKey is KJSIRHGIHVMSBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O/c1-9-5-7-16(15-9)11-3-2-10-4-6-14-13(17)12(10)8-11/h2-8H,1H3,(H,14,17).
What are the key properties of 7-(3-methylpyrazol-1-yl)-2H-isoquinolin-1-one?
7-(3-methylpyrazol-1-yl)-2H-isoquinolin-1-one has a molecular weight of 225.25 g/mol, XLogP of 2.02, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-methylpyrazol-1-yl)-2H-isoquinolin-1-one is sourced from PubChem (CID 50982523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).