6-(1-cyclohexylpyrazol-4-yl)-4-(2-methoxy-5-methylsulfonylphenyl)-2-methylisoquinolin-1-one

C27H29N3O4S — CID 146706817

IUPAC6-(1-cyclohexylpyrazol-4-yl)-4-(2-methoxy-5-methylsulfonylphenyl)-2-methylisoquinolin-1-one
SMILESCOc1ccc(S(C)(=O)=O)cc1-c1cn(C)c(=O)c2ccc(-c3cnn(C4CCCCC4)c3)cc12
InChIInChI=1S/C27H29N3O4S/c1-29-17-25(24-14-21(35(3,32)33)10-12-26(24)34-2)23-13-18(9-11-22(23)27(29)31)19-15-28-30(16-19)20-7-5-4-6-8-20/h9-17,20H,4-8H2,1-3H3
InChIKeyQYQUNSHHWBPRLT-UHFFFAOYSA-N
MW491.61 g/mol
LogP4.99
Rot. Bonds5

About 6-(1-cyclohexylpyrazol-4-yl)-4-(2-methoxy-5-methylsulfonylphenyl)-2-methylisoquinolin-1-one

6-(1-cyclohexylpyrazol-4-yl)-4-(2-methoxy-5-methylsulfonylphenyl)-2-methylisoquinolin-1-one (PubChem CID 146706817) has the molecular formula C27H29N3O4S and a molecular weight of 491.61 g/mol. Its IUPAC name is 6-(1-cyclohexylpyrazol-4-yl)-4-(2-methoxy-5-methylsulfonylphenyl)-2-methylisoquinolin-1-one.

Molecular Properties

Compound Name6-(1-cyclohexylpyrazol-4-yl)-4-(2-methoxy-5-methylsulfonylphenyl)-2-methylisoquinolin-1-one
PubChem CID146706817
Molecular FormulaC27H29N3O4S
Molecular Weight491.61 g/mol
Exact Mass491.19
IUPAC Name6-(1-cyclohexylpyrazol-4-yl)-4-(2-methoxy-5-methylsulfonylphenyl)-2-methylisoquinolin-1-one
SMILESCOc1ccc(S(C)(=O)=O)cc1-c1cn(C)c(=O)c2ccc(-c3cnn(C4CCCCC4)c3)cc12
InChIInChI=1S/C27H29N3O4S/c1-29-17-25(24-14-21(35(3,32)33)10-12-26(24)34-2)23-13-18(9-11-22(23)27(29)31)19-15-28-30(16-19)20-7-5-4-6-8-20/h9-17,20H,4-8H2,1-3H3
InChIKeyQYQUNSHHWBPRLT-UHFFFAOYSA-N
XLogP4.99
TPSA83.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.61
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-(2-methoxy-5-methylsulfonylphenyl)-2-methyl-6-[1-(pyrrolidin-3-ylidenemethyl)pyrazol-4-yl]isoquinolin-1-one
CID 123430009
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-[2-methoxy-5-[2-(oxan-2-yloxy)ethylsulfonyl]phenyl]-2-methyl-6-(1-methylpyrazol-4-yl)isoquinolin-1-one
CID 118022057
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-(4-fluoro-2-methoxy-5-methylphenyl)-2-methyl-6-(1-methylpyrazol-4-yl)isoquinolin-1-one
CID 134311143
6-chloro-4-[2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-2-methylisoquinolin-1-one
CID 118027910
2-methyl-4-[5-methylsulfonyl-2-(3-oxocyclopentyl)oxyphenyl]isoquinolin-1-one
CID 151631773
4-(2-methoxy-5-methylsulfonylphenyl)-2-methyl-6-propan-2-yl-7,8-dihydro-5H-2,6-naphthyridin-1-one
CID 118028039
4-[2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-2-methyl-2,6-naphthyridin-1-one
CID 118028015
4-(5-ethylsulfonyl-2-methoxyphenyl)-2-methyl-6-(4-methylpyrazol-1-yl)isoquinolin-1-one
CID 118027936

Frequently Asked Questions

What is the IUPAC name of 6-(1-cyclohexylpyrazol-4-yl)-4-(2-methoxy-5-methylsulfonylphenyl)-2-methylisoquinolin-1-one?
The IUPAC name of 6-(1-cyclohexylpyrazol-4-yl)-4-(2-methoxy-5-methylsulfonylphenyl)-2-methylisoquinolin-1-one (CID 146706817) is 6-(1-cyclohexylpyrazol-4-yl)-4-(2-methoxy-5-methylsulfonylphenyl)-2-methylisoquinolin-1-one.
What is the SMILES notation for 6-(1-cyclohexylpyrazol-4-yl)-4-(2-methoxy-5-methylsulfonylphenyl)-2-methylisoquinolin-1-one?
The canonical SMILES for 6-(1-cyclohexylpyrazol-4-yl)-4-(2-methoxy-5-methylsulfonylphenyl)-2-methylisoquinolin-1-one is COc1ccc(S(C)(=O)=O)cc1-c1cn(C)c(=O)c2ccc(-c3cnn(C4CCCCC4)c3)cc12.
What is the InChIKey of 6-(1-cyclohexylpyrazol-4-yl)-4-(2-methoxy-5-methylsulfonylphenyl)-2-methylisoquinolin-1-one?
The InChIKey is QYQUNSHHWBPRLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O4S/c1-29-17-25(24-14-21(35(3,32)33)10-12-26(24)34-2)23-13-18(9-11-22(23)27(29)31)19-15-28-30(16-19)20-7-5-4-6-8-20/h9-17,20H,4-8H2,1-3H3.
What are the key properties of 6-(1-cyclohexylpyrazol-4-yl)-4-(2-methoxy-5-methylsulfonylphenyl)-2-methylisoquinolin-1-one?
6-(1-cyclohexylpyrazol-4-yl)-4-(2-methoxy-5-methylsulfonylphenyl)-2-methylisoquinolin-1-one has a molecular weight of 491.61 g/mol, XLogP of 4.99, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-cyclohexylpyrazol-4-yl)-4-(2-methoxy-5-methylsulfonylphenyl)-2-methylisoquinolin-1-one is sourced from PubChem (CID 146706817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).