4-(3-ethylsulfonylphenyl)-2-methyl-6-(1-methylpyrazol-4-yl)isoquinolin-1-one

C22H21N3O3S — CID 118021930

IUPAC4-(3-ethylsulfonylphenyl)-2-methyl-6-(1-methylpyrazol-4-yl)isoquinolin-1-one
SMILESCCS(=O)(=O)c1cccc(-c2cn(C)c(=O)c3ccc(-c4cnn(C)c4)cc23)c1
InChIInChI=1S/C22H21N3O3S/c1-4-29(27,28)18-7-5-6-16(10-18)21-14-24(2)22(26)19-9-8-15(11-20(19)21)17-12-23-25(3)13-17/h5-14H,4H2,1-3H3
InChIKeyGRQGPXDFKLFKPO-UHFFFAOYSA-N
MW407.50 g/mol
LogP3.40
Rot. Bonds4

About 4-(3-ethylsulfonylphenyl)-2-methyl-6-(1-methylpyrazol-4-yl)isoquinolin-1-one

4-(3-ethylsulfonylphenyl)-2-methyl-6-(1-methylpyrazol-4-yl)isoquinolin-1-one (PubChem CID 118021930) has the molecular formula C22H21N3O3S and a molecular weight of 407.50 g/mol. Its IUPAC name is 4-(3-ethylsulfonylphenyl)-2-methyl-6-(1-methylpyrazol-4-yl)isoquinolin-1-one.

Molecular Properties

Compound Name4-(3-ethylsulfonylphenyl)-2-methyl-6-(1-methylpyrazol-4-yl)isoquinolin-1-one
PubChem CID118021930
Molecular FormulaC22H21N3O3S
Molecular Weight407.50 g/mol
Exact Mass407.13
IUPAC Name4-(3-ethylsulfonylphenyl)-2-methyl-6-(1-methylpyrazol-4-yl)isoquinolin-1-one
SMILESCCS(=O)(=O)c1cccc(-c2cn(C)c(=O)c3ccc(-c4cnn(C)c4)cc23)c1
InChIInChI=1S/C22H21N3O3S/c1-4-29(27,28)18-7-5-6-16(10-18)21-14-24(2)22(26)19-9-8-15(11-20(19)21)17-12-23-25(3)13-17/h5-14H,4H2,1-3H3
InChIKeyGRQGPXDFKLFKPO-UHFFFAOYSA-N
XLogP3.40
TPSA73.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(3-ethylsulfonylphenyl)-2-methyl-6-(1-methylpyrazol-4-yl)isoquinolin-1-one?
The IUPAC name of 4-(3-ethylsulfonylphenyl)-2-methyl-6-(1-methylpyrazol-4-yl)isoquinolin-1-one (CID 118021930) is 4-(3-ethylsulfonylphenyl)-2-methyl-6-(1-methylpyrazol-4-yl)isoquinolin-1-one.
What is the SMILES notation for 4-(3-ethylsulfonylphenyl)-2-methyl-6-(1-methylpyrazol-4-yl)isoquinolin-1-one?
The canonical SMILES for 4-(3-ethylsulfonylphenyl)-2-methyl-6-(1-methylpyrazol-4-yl)isoquinolin-1-one is CCS(=O)(=O)c1cccc(-c2cn(C)c(=O)c3ccc(-c4cnn(C)c4)cc23)c1.
What is the InChIKey of 4-(3-ethylsulfonylphenyl)-2-methyl-6-(1-methylpyrazol-4-yl)isoquinolin-1-one?
The InChIKey is GRQGPXDFKLFKPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O3S/c1-4-29(27,28)18-7-5-6-16(10-18)21-14-24(2)22(26)19-9-8-15(11-20(19)21)17-12-23-25(3)13-17/h5-14H,4H2,1-3H3.
What are the key properties of 4-(3-ethylsulfonylphenyl)-2-methyl-6-(1-methylpyrazol-4-yl)isoquinolin-1-one?
4-(3-ethylsulfonylphenyl)-2-methyl-6-(1-methylpyrazol-4-yl)isoquinolin-1-one has a molecular weight of 407.50 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethylsulfonylphenyl)-2-methyl-6-(1-methylpyrazol-4-yl)isoquinolin-1-one is sourced from PubChem (CID 118021930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).