1-[4-ethoxy-3-[2-methyl-6-(1-methylpyrazol-4-yl)-1-oxoisoquinolin-4-yl]phenyl]ethanesulfinic acid

C24H25N3O4S — CID 146546210

IUPAC1-[4-ethoxy-3-[2-methyl-6-(1-methylpyrazol-4-yl)-1-oxoisoquinolin-4-yl]phenyl]ethanesulfinic acid
SMILESCCOc1ccc(C(C)S(=O)O)cc1-c1cn(C)c(=O)c2ccc(-c3cnn(C)c3)cc12
InChIInChI=1S/C24H25N3O4S/c1-5-31-23-9-7-16(15(2)32(29)30)10-21(23)22-14-26(3)24(28)19-8-6-17(11-20(19)22)18-12-25-27(4)13-18/h6-15H,5H2,1-4H3,(H,29,30)
InChIKeyPTIUCZKQFSYLPD-UHFFFAOYSA-N
MW451.55 g/mol
LogP4.29
Rot. Bonds6

About 1-[4-ethoxy-3-[2-methyl-6-(1-methylpyrazol-4-yl)-1-oxoisoquinolin-4-yl]phenyl]ethanesulfinic acid

1-[4-ethoxy-3-[2-methyl-6-(1-methylpyrazol-4-yl)-1-oxoisoquinolin-4-yl]phenyl]ethanesulfinic acid (PubChem CID 146546210) has the molecular formula C24H25N3O4S and a molecular weight of 451.55 g/mol. Its IUPAC name is 1-[4-ethoxy-3-[2-methyl-6-(1-methylpyrazol-4-yl)-1-oxoisoquinolin-4-yl]phenyl]ethanesulfinic acid.

Molecular Properties

Compound Name1-[4-ethoxy-3-[2-methyl-6-(1-methylpyrazol-4-yl)-1-oxoisoquinolin-4-yl]phenyl]ethanesulfinic acid
PubChem CID146546210
Molecular FormulaC24H25N3O4S
Molecular Weight451.55 g/mol
Exact Mass451.16
IUPAC Name1-[4-ethoxy-3-[2-methyl-6-(1-methylpyrazol-4-yl)-1-oxoisoquinolin-4-yl]phenyl]ethanesulfinic acid
SMILESCCOc1ccc(C(C)S(=O)O)cc1-c1cn(C)c(=O)c2ccc(-c3cnn(C)c3)cc12
InChIInChI=1S/C24H25N3O4S/c1-5-31-23-9-7-16(15(2)32(29)30)10-21(23)22-14-26(3)24(28)19-8-6-17(11-20(19)22)18-12-25-27(4)13-18/h6-15H,5H2,1-4H3,(H,29,30)
InChIKeyPTIUCZKQFSYLPD-UHFFFAOYSA-N
XLogP4.29
TPSA86.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.55
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

4-(2-ethoxy-5-methylsulfonylphenyl)-2-methyl-6-(1-methylpyrazol-4-yl)isoquinolin-1-one
CID 118021678
4-[2-chloro-5-[2-(sulfinoamino)ethyl]phenyl]-2-methyl-6-(1-methylpyrazol-4-yl)-1-oxoisoquinoline
CID 118319370
4-[5-(2-hydroxyethylsulfonyl)-2-methoxyphenyl]-2-methyl-6-(1-methylpyrazol-4-yl)isoquinolin-1-one
CID 118022109
4-(4-fluoro-2-methoxy-5-methylphenyl)-2-methyl-6-(1-methylpyrazol-4-yl)isoquinolin-1-one
CID 134311143
N-[2,4-difluoro-5-[2-methyl-6-(1-methylpyrazol-4-yl)-1-oxoisoquinolin-4-yl]phenyl]methanesulfinamide
CID 118027824
4-[4-fluoro-2-methoxy-5-(methylsulfonylmethyl)phenyl]-2-methyl-6-(1-methylpyrazol-4-yl)isoquinolin-1-one
CID 118021619
4-(5-ethylsulfonyl-2-methoxyphenyl)-2-methyl-6-(1-propan-2-ylpyrazol-4-yl)isoquinolin-1-one
CID 118027947
4-(2-ethoxy-5-ethylsulfonylphenyl)-2-methyl-6-(5-methyl-1H-pyrazol-4-yl)isoquinolin-1-one
CID 118025284
N-[2-[2-methyl-6-(1-methylpyrazol-4-yl)-1-oxoisoquinolin-4-yl]-4-pyridinyl]ethanesulfonamide
CID 118022049
4-[2-methoxy-5-[2-(oxan-2-yloxy)ethylsulfonyl]phenyl]-2-methyl-6-(1-methylpyrazol-4-yl)isoquinolin-1-one
CID 118022057
4-(2-ethoxy-5-methylsulfonylphenyl)-6-(4-fluoropyrazol-1-yl)-2-methylisoquinolin-1-one
CID 118027971
4-(2-ethoxy-5-methylsulfinylphenyl)-2-methyl-5,6,7,8-tetrahydroisoquinolin-1-one
CID 134311365

Frequently Asked Questions

What is the IUPAC name of 1-[4-ethoxy-3-[2-methyl-6-(1-methylpyrazol-4-yl)-1-oxoisoquinolin-4-yl]phenyl]ethanesulfinic acid?
The IUPAC name of 1-[4-ethoxy-3-[2-methyl-6-(1-methylpyrazol-4-yl)-1-oxoisoquinolin-4-yl]phenyl]ethanesulfinic acid (CID 146546210) is 1-[4-ethoxy-3-[2-methyl-6-(1-methylpyrazol-4-yl)-1-oxoisoquinolin-4-yl]phenyl]ethanesulfinic acid.
What is the SMILES notation for 1-[4-ethoxy-3-[2-methyl-6-(1-methylpyrazol-4-yl)-1-oxoisoquinolin-4-yl]phenyl]ethanesulfinic acid?
The canonical SMILES for 1-[4-ethoxy-3-[2-methyl-6-(1-methylpyrazol-4-yl)-1-oxoisoquinolin-4-yl]phenyl]ethanesulfinic acid is CCOc1ccc(C(C)S(=O)O)cc1-c1cn(C)c(=O)c2ccc(-c3cnn(C)c3)cc12.
What is the InChIKey of 1-[4-ethoxy-3-[2-methyl-6-(1-methylpyrazol-4-yl)-1-oxoisoquinolin-4-yl]phenyl]ethanesulfinic acid?
The InChIKey is PTIUCZKQFSYLPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O4S/c1-5-31-23-9-7-16(15(2)32(29)30)10-21(23)22-14-26(3)24(28)19-8-6-17(11-20(19)22)18-12-25-27(4)13-18/h6-15H,5H2,1-4H3,(H,29,30).
What are the key properties of 1-[4-ethoxy-3-[2-methyl-6-(1-methylpyrazol-4-yl)-1-oxoisoquinolin-4-yl]phenyl]ethanesulfinic acid?
1-[4-ethoxy-3-[2-methyl-6-(1-methylpyrazol-4-yl)-1-oxoisoquinolin-4-yl]phenyl]ethanesulfinic acid has a molecular weight of 451.55 g/mol, XLogP of 4.29, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-ethoxy-3-[2-methyl-6-(1-methylpyrazol-4-yl)-1-oxoisoquinolin-4-yl]phenyl]ethanesulfinic acid is sourced from PubChem (CID 146546210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).