4-(2-methoxy-5-methylsulfonylphenyl)-2-methyl-6-[1-(pyrrolidin-3-ylidenemethyl)pyrazol-4-yl]isoquinolin-1-one

C26H26N4O4S — CID 123430009

IUPAC4-(2-methoxy-5-methylsulfonylphenyl)-2-methyl-6-[1-(pyrrolidin-3-ylidenemethyl)pyrazol-4-yl]isoquinolin-1-one
SMILESCOc1ccc(S(C)(=O)=O)cc1-c1cn(C)c(=O)c2ccc(-c3cnn(C=C4CCNC4)c3)cc12
InChIInChI=1S/C26H26N4O4S/c1-29-16-24(23-11-20(35(3,32)33)5-7-25(23)34-2)22-10-18(4-6-21(22)26(29)31)19-13-28-30(15-19)14-17-8-9-27-12-17/h4-7,10-11,13-16,27H,8-9,12H2,1-3H3
InChIKeyZFYZEXTWFLWVFG-UHFFFAOYSA-N
MW490.59 g/mol
LogP3.32
Rot. Bonds5

About 4-(2-methoxy-5-methylsulfonylphenyl)-2-methyl-6-[1-(pyrrolidin-3-ylidenemethyl)pyrazol-4-yl]isoquinolin-1-one

4-(2-methoxy-5-methylsulfonylphenyl)-2-methyl-6-[1-(pyrrolidin-3-ylidenemethyl)pyrazol-4-yl]isoquinolin-1-one (PubChem CID 123430009) has the molecular formula C26H26N4O4S and a molecular weight of 490.59 g/mol. Its IUPAC name is 4-(2-methoxy-5-methylsulfonylphenyl)-2-methyl-6-[1-(pyrrolidin-3-ylidenemethyl)pyrazol-4-yl]isoquinolin-1-one.

Molecular Properties

Compound Name4-(2-methoxy-5-methylsulfonylphenyl)-2-methyl-6-[1-(pyrrolidin-3-ylidenemethyl)pyrazol-4-yl]isoquinolin-1-one
PubChem CID123430009
Molecular FormulaC26H26N4O4S
Molecular Weight490.59 g/mol
Exact Mass490.17
IUPAC Name4-(2-methoxy-5-methylsulfonylphenyl)-2-methyl-6-[1-(pyrrolidin-3-ylidenemethyl)pyrazol-4-yl]isoquinolin-1-one
SMILESCOc1ccc(S(C)(=O)=O)cc1-c1cn(C)c(=O)c2ccc(-c3cnn(C=C4CCNC4)c3)cc12
InChIInChI=1S/C26H26N4O4S/c1-29-16-24(23-11-20(35(3,32)33)5-7-25(23)34-2)22-10-18(4-6-21(22)26(29)31)19-13-28-30(15-19)14-17-8-9-27-12-17/h4-7,10-11,13-16,27H,8-9,12H2,1-3H3
InChIKeyZFYZEXTWFLWVFG-UHFFFAOYSA-N
XLogP3.32
TPSA95.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.59
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-(2-methoxy-5-methylsulfonylphenyl)-2-methyl-6-[1-(pyrrolidin-3-ylidenemethyl)pyrazol-4-yl]isoquinolin-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-(1-cyclohexylpyrazol-4-yl)-4-(2-methoxy-5-methylsulfonylphenyl)-2-methylisoquinolin-1-one
CID 146706817
4-(2-ethoxy-5-methylsulfonylphenyl)-2-methyl-6-(1-methylpyrazol-4-yl)isoquinolin-1-one
CID 118021678
4-[5-(2-hydroxyethylsulfonyl)-2-methoxyphenyl]-2-methyl-6-(1-methylpyrazol-4-yl)isoquinolin-1-one
CID 118022109
4-(5-ethylsulfonyl-2-methoxyphenyl)-2-methyl-6-(1-propan-2-ylpyrazol-4-yl)isoquinolin-1-one
CID 118027947
4-[4-fluoro-2-methoxy-5-(methylsulfonylmethyl)phenyl]-2-methyl-6-(1-methylpyrazol-4-yl)isoquinolin-1-one
CID 118021619
4-[2-methoxy-5-[2-(oxan-2-yloxy)ethylsulfonyl]phenyl]-2-methyl-6-(1-methylpyrazol-4-yl)isoquinolin-1-one
CID 118022057
4-(4-fluoro-2-methoxy-5-methylphenyl)-2-methyl-6-(1-methylpyrazol-4-yl)isoquinolin-1-one
CID 134311143
4-(5-ethylsulfonyl-2-methoxyphenyl)-2-methyl-6-(4-methylpyrazol-1-yl)isoquinolin-1-one
CID 118027936
4-(2-methoxy-5-methylsulfonylphenyl)-2-methyl-6-propan-2-yl-7,8-dihydro-5H-2,6-naphthyridin-1-one
CID 118028039
4-(2-ethoxy-5-methylsulfonylphenyl)-6-(4-fluoropyrazol-1-yl)-2-methylisoquinolin-1-one
CID 118027971
4-(2-ethoxy-5-ethylsulfonylphenyl)-2-methyl-6-(5-methyl-1H-pyrazol-4-yl)isoquinolin-1-one
CID 118025284
6-chloro-4-[2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-2-methylisoquinolin-1-one
CID 118027910

Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxy-5-methylsulfonylphenyl)-2-methyl-6-[1-(pyrrolidin-3-ylidenemethyl)pyrazol-4-yl]isoquinolin-1-one?
The IUPAC name of 4-(2-methoxy-5-methylsulfonylphenyl)-2-methyl-6-[1-(pyrrolidin-3-ylidenemethyl)pyrazol-4-yl]isoquinolin-1-one (CID 123430009) is 4-(2-methoxy-5-methylsulfonylphenyl)-2-methyl-6-[1-(pyrrolidin-3-ylidenemethyl)pyrazol-4-yl]isoquinolin-1-one.
What is the SMILES notation for 4-(2-methoxy-5-methylsulfonylphenyl)-2-methyl-6-[1-(pyrrolidin-3-ylidenemethyl)pyrazol-4-yl]isoquinolin-1-one?
The canonical SMILES for 4-(2-methoxy-5-methylsulfonylphenyl)-2-methyl-6-[1-(pyrrolidin-3-ylidenemethyl)pyrazol-4-yl]isoquinolin-1-one is COc1ccc(S(C)(=O)=O)cc1-c1cn(C)c(=O)c2ccc(-c3cnn(C=C4CCNC4)c3)cc12.
What is the InChIKey of 4-(2-methoxy-5-methylsulfonylphenyl)-2-methyl-6-[1-(pyrrolidin-3-ylidenemethyl)pyrazol-4-yl]isoquinolin-1-one?
The InChIKey is ZFYZEXTWFLWVFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O4S/c1-29-16-24(23-11-20(35(3,32)33)5-7-25(23)34-2)22-10-18(4-6-21(22)26(29)31)19-13-28-30(15-19)14-17-8-9-27-12-17/h4-7,10-11,13-16,27H,8-9,12H2,1-3H3.
What are the key properties of 4-(2-methoxy-5-methylsulfonylphenyl)-2-methyl-6-[1-(pyrrolidin-3-ylidenemethyl)pyrazol-4-yl]isoquinolin-1-one?
4-(2-methoxy-5-methylsulfonylphenyl)-2-methyl-6-[1-(pyrrolidin-3-ylidenemethyl)pyrazol-4-yl]isoquinolin-1-one has a molecular weight of 490.59 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxy-5-methylsulfonylphenyl)-2-methyl-6-[1-(pyrrolidin-3-ylidenemethyl)pyrazol-4-yl]isoquinolin-1-one is sourced from PubChem (CID 123430009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).