4-(5-ethylsulfonyl-2-methoxyphenyl)-2-methyl-6-(4-methylpyrazol-1-yl)isoquinolin-1-one

C23H23N3O4S — CID 118027936

IUPAC4-(5-ethylsulfonyl-2-methoxyphenyl)-2-methyl-6-(4-methylpyrazol-1-yl)isoquinolin-1-one
SMILESCCS(=O)(=O)c1ccc(OC)c(-c2cn(C)c(=O)c3ccc(-n4cc(C)cn4)cc23)c1
InChIInChI=1S/C23H23N3O4S/c1-5-31(28,29)17-7-9-22(30-4)20(11-17)21-14-25(3)23(27)18-8-6-16(10-19(18)21)26-13-15(2)12-24-26/h6-14H,5H2,1-4H3
InChIKeyBVKKZVZUGHALAN-UHFFFAOYSA-N
MW437.52 g/mol
LogP3.50
Rot. Bonds5

About 4-(5-ethylsulfonyl-2-methoxyphenyl)-2-methyl-6-(4-methylpyrazol-1-yl)isoquinolin-1-one

4-(5-ethylsulfonyl-2-methoxyphenyl)-2-methyl-6-(4-methylpyrazol-1-yl)isoquinolin-1-one (PubChem CID 118027936) has the molecular formula C23H23N3O4S and a molecular weight of 437.52 g/mol. Its IUPAC name is 4-(5-ethylsulfonyl-2-methoxyphenyl)-2-methyl-6-(4-methylpyrazol-1-yl)isoquinolin-1-one.

Molecular Properties

Compound Name4-(5-ethylsulfonyl-2-methoxyphenyl)-2-methyl-6-(4-methylpyrazol-1-yl)isoquinolin-1-one
PubChem CID118027936
Molecular FormulaC23H23N3O4S
Molecular Weight437.52 g/mol
Exact Mass437.14
IUPAC Name4-(5-ethylsulfonyl-2-methoxyphenyl)-2-methyl-6-(4-methylpyrazol-1-yl)isoquinolin-1-one
SMILESCCS(=O)(=O)c1ccc(OC)c(-c2cn(C)c(=O)c3ccc(-n4cc(C)cn4)cc23)c1
InChIInChI=1S/C23H23N3O4S/c1-5-31(28,29)17-7-9-22(30-4)20(11-17)21-14-25(3)23(27)18-8-6-16(10-19(18)21)26-13-15(2)12-24-26/h6-14H,5H2,1-4H3
InChIKeyBVKKZVZUGHALAN-UHFFFAOYSA-N
XLogP3.50
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 ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-(2-ethoxy-5-ethylsulfonylphenyl)-2-methyl-1-oxoisoquinolin-6-yl]pyrazole-4-carbonitrile
CID 118027964
4-(5-ethylsulfonyl-2-methoxyphenyl)-2-methyl-6-(1-propan-2-ylpyrazol-4-yl)isoquinolin-1-one
CID 118027947
4-(5-ethylsulfonyl-2-methoxyphenyl)-7-fluoro-2-methylisoquinolin-1-one
CID 118027894
4-(2-ethoxy-5-methylsulfonylphenyl)-6-(4-fluoropyrazol-1-yl)-2-methylisoquinolin-1-one
CID 118027971
4-[5-(2-hydroxyethylsulfonyl)-2-methoxyphenyl]-2-methyl-6-(1-methylpyrazol-4-yl)isoquinolin-1-one
CID 118022109
8-(5-ethylsulfonyl-2-methoxyphenyl)-6-methyl-2-(1-methylpyrazol-4-yl)pyrido[4,3-d]pyrimidin-5-one
CID 118028025
4-(2-ethoxy-5-ethylsulfonylphenyl)-2-methyl-6-(5-methyl-1H-pyrazol-4-yl)isoquinolin-1-one
CID 118025284
4-(2-cyclohexyloxy-5-ethylsulfonylphenyl)-2-methylisoquinolin-1-one
CID 144832847
6-(1-cyclohexylpyrazol-4-yl)-4-(2-methoxy-5-methylsulfonylphenyl)-2-methylisoquinolin-1-one
CID 146706817
4-[2-methoxy-5-[2-(oxan-2-yloxy)ethylsulfonyl]phenyl]-2-methyl-6-(1-methylpyrazol-4-yl)isoquinolin-1-one
CID 118022057
4-(2-ethoxy-5-methylsulfonylphenyl)-2-methyl-6-(1-methylpyrazol-4-yl)isoquinolin-1-one
CID 118021678
4-(2-methoxy-5-methylsulfonylphenyl)-2-methyl-6-[1-(pyrrolidin-3-ylidenemethyl)pyrazol-4-yl]isoquinolin-1-one
CID 123430009

Frequently Asked Questions

What is the IUPAC name of 4-(5-ethylsulfonyl-2-methoxyphenyl)-2-methyl-6-(4-methylpyrazol-1-yl)isoquinolin-1-one?
The IUPAC name of 4-(5-ethylsulfonyl-2-methoxyphenyl)-2-methyl-6-(4-methylpyrazol-1-yl)isoquinolin-1-one (CID 118027936) is 4-(5-ethylsulfonyl-2-methoxyphenyl)-2-methyl-6-(4-methylpyrazol-1-yl)isoquinolin-1-one.
What is the SMILES notation for 4-(5-ethylsulfonyl-2-methoxyphenyl)-2-methyl-6-(4-methylpyrazol-1-yl)isoquinolin-1-one?
The canonical SMILES for 4-(5-ethylsulfonyl-2-methoxyphenyl)-2-methyl-6-(4-methylpyrazol-1-yl)isoquinolin-1-one is CCS(=O)(=O)c1ccc(OC)c(-c2cn(C)c(=O)c3ccc(-n4cc(C)cn4)cc23)c1.
What is the InChIKey of 4-(5-ethylsulfonyl-2-methoxyphenyl)-2-methyl-6-(4-methylpyrazol-1-yl)isoquinolin-1-one?
The InChIKey is BVKKZVZUGHALAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O4S/c1-5-31(28,29)17-7-9-22(30-4)20(11-17)21-14-25(3)23(27)18-8-6-16(10-19(18)21)26-13-15(2)12-24-26/h6-14H,5H2,1-4H3.
What are the key properties of 4-(5-ethylsulfonyl-2-methoxyphenyl)-2-methyl-6-(4-methylpyrazol-1-yl)isoquinolin-1-one?
4-(5-ethylsulfonyl-2-methoxyphenyl)-2-methyl-6-(4-methylpyrazol-1-yl)isoquinolin-1-one has a molecular weight of 437.52 g/mol, XLogP of 3.50, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-ethylsulfonyl-2-methoxyphenyl)-2-methyl-6-(4-methylpyrazol-1-yl)isoquinolin-1-one is sourced from PubChem (CID 118027936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).