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

C22H21N3O4S — CID 118022155

IUPAC4-(5-ethylsulfonyl-2-methoxyphenyl)-2-methyl-6-(1H-pyrazol-4-yl)isoquinolin-1-one
SMILESCCS(=O)(=O)c1ccc(OC)c(-c2cn(C)c(=O)c3ccc(-c4cn[nH]c4)cc23)c1
InChIInChI=1S/C22H21N3O4S/c1-4-30(27,28)16-6-8-21(29-3)19(10-16)20-13-25(2)22(26)17-7-5-14(9-18(17)20)15-11-23-24-12-15/h5-13H,4H2,1-3H3,(H,23,24)
InChIKeyBIEUIUZMVHSDLJ-UHFFFAOYSA-N
MW423.49 g/mol
LogP3.40
Rot. Bonds5

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

4-(5-ethylsulfonyl-2-methoxyphenyl)-2-methyl-6-(1H-pyrazol-4-yl)isoquinolin-1-one (PubChem CID 118022155) has the molecular formula C22H21N3O4S and a molecular weight of 423.49 g/mol. Its IUPAC name is 4-(5-ethylsulfonyl-2-methoxyphenyl)-2-methyl-6-(1H-pyrazol-4-yl)isoquinolin-1-one.

Molecular Properties

Compound Name4-(5-ethylsulfonyl-2-methoxyphenyl)-2-methyl-6-(1H-pyrazol-4-yl)isoquinolin-1-one
PubChem CID118022155
Molecular FormulaC22H21N3O4S
Molecular Weight423.49 g/mol
Exact Mass423.13
IUPAC Name4-(5-ethylsulfonyl-2-methoxyphenyl)-2-methyl-6-(1H-pyrazol-4-yl)isoquinolin-1-one
SMILESCCS(=O)(=O)c1ccc(OC)c(-c2cn(C)c(=O)c3ccc(-c4cn[nH]c4)cc23)c1
InChIInChI=1S/C22H21N3O4S/c1-4-30(27,28)16-6-8-21(29-3)19(10-16)20-13-25(2)22(26)17-7-5-14(9-18(17)20)15-11-23-24-12-15/h5-13H,4H2,1-3H3,(H,23,24)
InChIKeyBIEUIUZMVHSDLJ-UHFFFAOYSA-N
XLogP3.40
TPSA94.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(5-ethylsulfonyl-2-methoxyphenyl)-2-methyl-6-(1H-pyrazol-4-yl)isoquinolin-1-one?
The IUPAC name of 4-(5-ethylsulfonyl-2-methoxyphenyl)-2-methyl-6-(1H-pyrazol-4-yl)isoquinolin-1-one (CID 118022155) is 4-(5-ethylsulfonyl-2-methoxyphenyl)-2-methyl-6-(1H-pyrazol-4-yl)isoquinolin-1-one.
What is the SMILES notation for 4-(5-ethylsulfonyl-2-methoxyphenyl)-2-methyl-6-(1H-pyrazol-4-yl)isoquinolin-1-one?
The canonical SMILES for 4-(5-ethylsulfonyl-2-methoxyphenyl)-2-methyl-6-(1H-pyrazol-4-yl)isoquinolin-1-one is CCS(=O)(=O)c1ccc(OC)c(-c2cn(C)c(=O)c3ccc(-c4cn[nH]c4)cc23)c1.
What is the InChIKey of 4-(5-ethylsulfonyl-2-methoxyphenyl)-2-methyl-6-(1H-pyrazol-4-yl)isoquinolin-1-one?
The InChIKey is BIEUIUZMVHSDLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O4S/c1-4-30(27,28)16-6-8-21(29-3)19(10-16)20-13-25(2)22(26)17-7-5-14(9-18(17)20)15-11-23-24-12-15/h5-13H,4H2,1-3H3,(H,23,24).
What are the key properties of 4-(5-ethylsulfonyl-2-methoxyphenyl)-2-methyl-6-(1H-pyrazol-4-yl)isoquinolin-1-one?
4-(5-ethylsulfonyl-2-methoxyphenyl)-2-methyl-6-(1H-pyrazol-4-yl)isoquinolin-1-one has a molecular weight of 423.49 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-ethylsulfonyl-2-methoxyphenyl)-2-methyl-6-(1H-pyrazol-4-yl)isoquinolin-1-one is sourced from PubChem (CID 118022155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).