1-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]-2-(4-methylphenoxy)ethanone

C23H25N3O4S — CID 18565340

IUPAC1-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]-2-(4-methylphenoxy)ethanone
SMILESCc1ccc(OCC(=O)n2nc(C)c(S(=O)(=O)N3CCc4ccccc4C3)c2C)cc1
InChIInChI=1S/C23H25N3O4S/c1-16-8-10-21(11-9-16)30-15-22(27)26-18(3)23(17(2)24-26)31(28,29)25-13-12-19-6-4-5-7-20(19)14-25/h4-11H,12-15H2,1-3H3
InChIKeyZMWGRWUOKNSRKU-UHFFFAOYSA-N
MW439.54 g/mol
LogP3.27
Rot. Bonds5

About 1-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]-2-(4-methylphenoxy)ethanone

1-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]-2-(4-methylphenoxy)ethanone (PubChem CID 18565340) has the molecular formula C23H25N3O4S and a molecular weight of 439.54 g/mol. Its IUPAC name is 1-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]-2-(4-methylphenoxy)ethanone.

Molecular Properties

Compound Name1-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]-2-(4-methylphenoxy)ethanone
PubChem CID18565340
Molecular FormulaC23H25N3O4S
Molecular Weight439.54 g/mol
Exact Mass439.16
IUPAC Name1-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]-2-(4-methylphenoxy)ethanone
SMILESCc1ccc(OCC(=O)n2nc(C)c(S(=O)(=O)N3CCc4ccccc4C3)c2C)cc1
InChIInChI=1S/C23H25N3O4S/c1-16-8-10-21(11-9-16)30-15-22(27)26-18(3)23(17(2)24-26)31(28,29)25-13-12-19-6-4-5-7-20(19)14-25/h4-11H,12-15H2,1-3H3
InChIKeyZMWGRWUOKNSRKU-UHFFFAOYSA-N
XLogP3.27
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]-(3-fluorophenyl)methanone
CID 22578991
2-(2,4-dimethylphenoxy)-1-(3,5-dimethyl-4-pyrrolidin-1-ylsulfonylpyrazol-1-yl)ethanone
CID 18565362
2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]sulfonyl-3,4-dihydro-1H-isoquinoline
CID 20934020
3-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonyl-1,2,4,5-tetrahydro-3-benzazepine
CID 71997545
1-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]-2-(4-methylphenoxy)ethanone
CID 34178153
N-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]phenyl]-N-ethylbenzenesulfonamide
CID 92649184
1-[4-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-(4-methoxyphenoxy)ethanone
CID 53078931
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(2-hydroxypropan-2-yl)phenoxy]ethanone
CID 110006176
2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-3-methylaniline
CID 43452422
[2-(4-methylphenyl)-2-oxoethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate
CID 23761535
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-(4-methylphenyl)methanesulfonamide
CID 110370934
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-(4-methoxyphenoxy)acetate
CID 7846862

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]-2-(4-methylphenoxy)ethanone?
The IUPAC name of 1-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]-2-(4-methylphenoxy)ethanone (CID 18565340) is 1-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]-2-(4-methylphenoxy)ethanone.
What is the SMILES notation for 1-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]-2-(4-methylphenoxy)ethanone?
The canonical SMILES for 1-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]-2-(4-methylphenoxy)ethanone is Cc1ccc(OCC(=O)n2nc(C)c(S(=O)(=O)N3CCc4ccccc4C3)c2C)cc1.
What is the InChIKey of 1-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]-2-(4-methylphenoxy)ethanone?
The InChIKey is ZMWGRWUOKNSRKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O4S/c1-16-8-10-21(11-9-16)30-15-22(27)26-18(3)23(17(2)24-26)31(28,29)25-13-12-19-6-4-5-7-20(19)14-25/h4-11H,12-15H2,1-3H3.
What are the key properties of 1-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]-2-(4-methylphenoxy)ethanone?
1-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]-2-(4-methylphenoxy)ethanone has a molecular weight of 439.54 g/mol, XLogP of 3.27, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]-2-(4-methylphenoxy)ethanone is sourced from PubChem (CID 18565340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).