4-(2-ethoxy-5-methylsulfonylphenyl)-2-methyl-6-(1-methylpyrazol-4-yl)isoquinolin-1-one

C23H23N3O4S — CID 118021678

IUPAC4-(2-ethoxy-5-methylsulfonylphenyl)-2-methyl-6-(1-methylpyrazol-4-yl)isoquinolin-1-one
SMILESCCOc1ccc(S(C)(=O)=O)cc1-c1cn(C)c(=O)c2ccc(-c3cnn(C)c3)cc12
InChIInChI=1S/C23H23N3O4S/c1-5-30-22-9-7-17(31(4,28)29)11-20(22)21-14-25(2)23(27)18-8-6-15(10-19(18)21)16-12-24-26(3)13-16/h6-14H,5H2,1-4H3
InChIKeyVINFIMKBSZJKES-UHFFFAOYSA-N
MW437.52 g/mol
LogP3.41
Rot. Bonds5

About 4-(2-ethoxy-5-methylsulfonylphenyl)-2-methyl-6-(1-methylpyrazol-4-yl)isoquinolin-1-one

4-(2-ethoxy-5-methylsulfonylphenyl)-2-methyl-6-(1-methylpyrazol-4-yl)isoquinolin-1-one (PubChem CID 118021678) has the molecular formula C23H23N3O4S and a molecular weight of 437.52 g/mol. Its IUPAC name is 4-(2-ethoxy-5-methylsulfonylphenyl)-2-methyl-6-(1-methylpyrazol-4-yl)isoquinolin-1-one.

Molecular Properties

Compound Name4-(2-ethoxy-5-methylsulfonylphenyl)-2-methyl-6-(1-methylpyrazol-4-yl)isoquinolin-1-one
PubChem CID118021678
Molecular FormulaC23H23N3O4S
Molecular Weight437.52 g/mol
Exact Mass437.14
IUPAC Name4-(2-ethoxy-5-methylsulfonylphenyl)-2-methyl-6-(1-methylpyrazol-4-yl)isoquinolin-1-one
SMILESCCOc1ccc(S(C)(=O)=O)cc1-c1cn(C)c(=O)c2ccc(-c3cnn(C)c3)cc12
InChIInChI=1S/C23H23N3O4S/c1-5-30-22-9-7-17(31(4,28)29)11-20(22)21-14-25(2)23(27)18-8-6-15(10-19(18)21)16-12-24-26(3)13-16/h6-14H,5H2,1-4H3
InChIKeyVINFIMKBSZJKES-UHFFFAOYSA-N
XLogP3.41
TPSA83.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.52
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(2-ethoxy-5-methylsulfonylphenyl)-2-methyl-6-(1-methylpyrazol-4-yl)isoquinolin-1-one?
The IUPAC name of 4-(2-ethoxy-5-methylsulfonylphenyl)-2-methyl-6-(1-methylpyrazol-4-yl)isoquinolin-1-one (CID 118021678) is 4-(2-ethoxy-5-methylsulfonylphenyl)-2-methyl-6-(1-methylpyrazol-4-yl)isoquinolin-1-one.
What is the SMILES notation for 4-(2-ethoxy-5-methylsulfonylphenyl)-2-methyl-6-(1-methylpyrazol-4-yl)isoquinolin-1-one?
The canonical SMILES for 4-(2-ethoxy-5-methylsulfonylphenyl)-2-methyl-6-(1-methylpyrazol-4-yl)isoquinolin-1-one is CCOc1ccc(S(C)(=O)=O)cc1-c1cn(C)c(=O)c2ccc(-c3cnn(C)c3)cc12.
What is the InChIKey of 4-(2-ethoxy-5-methylsulfonylphenyl)-2-methyl-6-(1-methylpyrazol-4-yl)isoquinolin-1-one?
The InChIKey is VINFIMKBSZJKES-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O4S/c1-5-30-22-9-7-17(31(4,28)29)11-20(22)21-14-25(2)23(27)18-8-6-15(10-19(18)21)16-12-24-26(3)13-16/h6-14H,5H2,1-4H3.
What are the key properties of 4-(2-ethoxy-5-methylsulfonylphenyl)-2-methyl-6-(1-methylpyrazol-4-yl)isoquinolin-1-one?
4-(2-ethoxy-5-methylsulfonylphenyl)-2-methyl-6-(1-methylpyrazol-4-yl)isoquinolin-1-one has a molecular weight of 437.52 g/mol, XLogP of 3.41, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethoxy-5-methylsulfonylphenyl)-2-methyl-6-(1-methylpyrazol-4-yl)isoquinolin-1-one is sourced from PubChem (CID 118021678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).