2-methyl-6-(1-methylpyrazol-4-yl)-4-(5-methylsulfonyl-2-propoxyphenyl)isoquinolin-1-one

C24H25N3O4S — CID 118022380

IUPAC2-methyl-6-(1-methylpyrazol-4-yl)-4-(5-methylsulfonyl-2-propoxyphenyl)isoquinolin-1-one
SMILESCCCOc1ccc(S(C)(=O)=O)cc1-c1cn(C)c(=O)c2ccc(-c3cnn(C)c3)cc12
InChIInChI=1S/C24H25N3O4S/c1-5-10-31-23-9-7-18(32(4,29)30)12-21(23)22-15-26(2)24(28)19-8-6-16(11-20(19)22)17-13-25-27(3)14-17/h6-9,11-15H,5,10H2,1-4H3
InChIKeyYEVXDWNUGUUFOG-UHFFFAOYSA-N
MW451.55 g/mol
LogP3.80
Rot. Bonds6

About 2-methyl-6-(1-methylpyrazol-4-yl)-4-(5-methylsulfonyl-2-propoxyphenyl)isoquinolin-1-one

2-methyl-6-(1-methylpyrazol-4-yl)-4-(5-methylsulfonyl-2-propoxyphenyl)isoquinolin-1-one (PubChem CID 118022380) has the molecular formula C24H25N3O4S and a molecular weight of 451.55 g/mol. Its IUPAC name is 2-methyl-6-(1-methylpyrazol-4-yl)-4-(5-methylsulfonyl-2-propoxyphenyl)isoquinolin-1-one.

Molecular Properties

Compound Name2-methyl-6-(1-methylpyrazol-4-yl)-4-(5-methylsulfonyl-2-propoxyphenyl)isoquinolin-1-one
PubChem CID118022380
Molecular FormulaC24H25N3O4S
Molecular Weight451.55 g/mol
Exact Mass451.16
IUPAC Name2-methyl-6-(1-methylpyrazol-4-yl)-4-(5-methylsulfonyl-2-propoxyphenyl)isoquinolin-1-one
SMILESCCCOc1ccc(S(C)(=O)=O)cc1-c1cn(C)c(=O)c2ccc(-c3cnn(C)c3)cc12
InChIInChI=1S/C24H25N3O4S/c1-5-10-31-23-9-7-18(32(4,29)30)12-21(23)22-15-26(2)24(28)19-8-6-16(11-20(19)22)17-13-25-27(3)14-17/h6-9,11-15H,5,10H2,1-4H3
InChIKeyYEVXDWNUGUUFOG-UHFFFAOYSA-N
XLogP3.80
TPSA83.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.55
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-(1-methylpyrazol-4-yl)-4-(5-methylsulfonyl-2-propoxyphenyl)isoquinolin-1-one?
The IUPAC name of 2-methyl-6-(1-methylpyrazol-4-yl)-4-(5-methylsulfonyl-2-propoxyphenyl)isoquinolin-1-one (CID 118022380) is 2-methyl-6-(1-methylpyrazol-4-yl)-4-(5-methylsulfonyl-2-propoxyphenyl)isoquinolin-1-one.
What is the SMILES notation for 2-methyl-6-(1-methylpyrazol-4-yl)-4-(5-methylsulfonyl-2-propoxyphenyl)isoquinolin-1-one?
The canonical SMILES for 2-methyl-6-(1-methylpyrazol-4-yl)-4-(5-methylsulfonyl-2-propoxyphenyl)isoquinolin-1-one is CCCOc1ccc(S(C)(=O)=O)cc1-c1cn(C)c(=O)c2ccc(-c3cnn(C)c3)cc12.
What is the InChIKey of 2-methyl-6-(1-methylpyrazol-4-yl)-4-(5-methylsulfonyl-2-propoxyphenyl)isoquinolin-1-one?
The InChIKey is YEVXDWNUGUUFOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O4S/c1-5-10-31-23-9-7-18(32(4,29)30)12-21(23)22-15-26(2)24(28)19-8-6-16(11-20(19)22)17-13-25-27(3)14-17/h6-9,11-15H,5,10H2,1-4H3.
What are the key properties of 2-methyl-6-(1-methylpyrazol-4-yl)-4-(5-methylsulfonyl-2-propoxyphenyl)isoquinolin-1-one?
2-methyl-6-(1-methylpyrazol-4-yl)-4-(5-methylsulfonyl-2-propoxyphenyl)isoquinolin-1-one has a molecular weight of 451.55 g/mol, XLogP of 3.80, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-(1-methylpyrazol-4-yl)-4-(5-methylsulfonyl-2-propoxyphenyl)isoquinolin-1-one is sourced from PubChem (CID 118022380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).