1-[4-(2-ethoxy-5-ethylsulfonylphenyl)-2-methyl-1-oxoisoquinolin-6-yl]pyrazole-4-carbonitrile

C24H22N4O4S — CID 118027964

IUPAC1-[4-(2-ethoxy-5-ethylsulfonylphenyl)-2-methyl-1-oxoisoquinolin-6-yl]pyrazole-4-carbonitrile
SMILESCCOc1ccc(S(=O)(=O)CC)cc1-c1cn(C)c(=O)c2ccc(-n3cc(C#N)cn3)cc12
InChIInChI=1S/C24H22N4O4S/c1-4-32-23-9-7-18(33(30,31)5-2)11-21(23)22-15-27(3)24(29)19-8-6-17(10-20(19)22)28-14-16(12-25)13-26-28/h6-11,13-15H,4-5H2,1-3H3
InChIKeyNTTGCNMMNICEKS-UHFFFAOYSA-N
MW462.53 g/mol
LogP3.46
Rot. Bonds6

About 1-[4-(2-ethoxy-5-ethylsulfonylphenyl)-2-methyl-1-oxoisoquinolin-6-yl]pyrazole-4-carbonitrile

1-[4-(2-ethoxy-5-ethylsulfonylphenyl)-2-methyl-1-oxoisoquinolin-6-yl]pyrazole-4-carbonitrile (PubChem CID 118027964) has the molecular formula C24H22N4O4S and a molecular weight of 462.53 g/mol. Its IUPAC name is 1-[4-(2-ethoxy-5-ethylsulfonylphenyl)-2-methyl-1-oxoisoquinolin-6-yl]pyrazole-4-carbonitrile.

Molecular Properties

Compound Name1-[4-(2-ethoxy-5-ethylsulfonylphenyl)-2-methyl-1-oxoisoquinolin-6-yl]pyrazole-4-carbonitrile
PubChem CID118027964
Molecular FormulaC24H22N4O4S
Molecular Weight462.53 g/mol
Exact Mass462.14
IUPAC Name1-[4-(2-ethoxy-5-ethylsulfonylphenyl)-2-methyl-1-oxoisoquinolin-6-yl]pyrazole-4-carbonitrile
SMILESCCOc1ccc(S(=O)(=O)CC)cc1-c1cn(C)c(=O)c2ccc(-n3cc(C#N)cn3)cc12
InChIInChI=1S/C24H22N4O4S/c1-4-32-23-9-7-18(33(30,31)5-2)11-21(23)22-15-27(3)24(29)19-8-6-17(10-20(19)22)28-14-16(12-25)13-26-28/h6-11,13-15H,4-5H2,1-3H3
InChIKeyNTTGCNMMNICEKS-UHFFFAOYSA-N
XLogP3.46
TPSA106.98 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.53
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

4-(2-ethoxy-5-methylsulfonylphenyl)-6-(4-fluoropyrazol-1-yl)-2-methylisoquinolin-1-one
CID 118027971
4-(5-ethylsulfonyl-2-methoxyphenyl)-2-methyl-6-(4-methylpyrazol-1-yl)isoquinolin-1-one
CID 118027936
4-(2-ethoxy-5-ethylsulfonylphenyl)-2-methyl-6-(5-methyl-1H-pyrazol-4-yl)isoquinolin-1-one
CID 118025284
4-(2-ethoxy-5-methylsulfonylphenyl)-2-methyl-6-(1-methylpyrazol-4-yl)isoquinolin-1-one
CID 118021678
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
1-(4-ethoxyphenyl)pyrazole-4-carbonitrile
CID 82284363
4-(2-cyclohexyloxy-5-ethylsulfonylphenyl)-2-methylisoquinolin-1-one
CID 144832847
6-chloro-4-[2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-2-methylisoquinolin-1-one
CID 118027910
4-[2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-2-methyl-2,6-naphthyridin-1-one
CID 118028015
8-(5-ethylsulfonyl-2-methoxyphenyl)-6-methyl-2-(1-methylpyrazol-4-yl)pyrido[4,3-d]pyrimidin-5-one
CID 118028025
4-[5-(2-hydroxyethylsulfonyl)-2-methoxyphenyl]-2-methyl-6-(1-methylpyrazol-4-yl)isoquinolin-1-one
CID 118022109

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-ethoxy-5-ethylsulfonylphenyl)-2-methyl-1-oxoisoquinolin-6-yl]pyrazole-4-carbonitrile?
The IUPAC name of 1-[4-(2-ethoxy-5-ethylsulfonylphenyl)-2-methyl-1-oxoisoquinolin-6-yl]pyrazole-4-carbonitrile (CID 118027964) is 1-[4-(2-ethoxy-5-ethylsulfonylphenyl)-2-methyl-1-oxoisoquinolin-6-yl]pyrazole-4-carbonitrile.
What is the SMILES notation for 1-[4-(2-ethoxy-5-ethylsulfonylphenyl)-2-methyl-1-oxoisoquinolin-6-yl]pyrazole-4-carbonitrile?
The canonical SMILES for 1-[4-(2-ethoxy-5-ethylsulfonylphenyl)-2-methyl-1-oxoisoquinolin-6-yl]pyrazole-4-carbonitrile is CCOc1ccc(S(=O)(=O)CC)cc1-c1cn(C)c(=O)c2ccc(-n3cc(C#N)cn3)cc12.
What is the InChIKey of 1-[4-(2-ethoxy-5-ethylsulfonylphenyl)-2-methyl-1-oxoisoquinolin-6-yl]pyrazole-4-carbonitrile?
The InChIKey is NTTGCNMMNICEKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O4S/c1-4-32-23-9-7-18(33(30,31)5-2)11-21(23)22-15-27(3)24(29)19-8-6-17(10-20(19)22)28-14-16(12-25)13-26-28/h6-11,13-15H,4-5H2,1-3H3.
What are the key properties of 1-[4-(2-ethoxy-5-ethylsulfonylphenyl)-2-methyl-1-oxoisoquinolin-6-yl]pyrazole-4-carbonitrile?
1-[4-(2-ethoxy-5-ethylsulfonylphenyl)-2-methyl-1-oxoisoquinolin-6-yl]pyrazole-4-carbonitrile has a molecular weight of 462.53 g/mol, XLogP of 3.46, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-ethoxy-5-ethylsulfonylphenyl)-2-methyl-1-oxoisoquinolin-6-yl]pyrazole-4-carbonitrile is sourced from PubChem (CID 118027964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).