2-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-(4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone

C18H21N3O3 — CID 70712879

IUPAC2-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-(4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESCC(=O)c1c(C)nn(CC(=O)N2Cc3ccccc3C(O)C2)c1C
InChIInChI=1S/C18H21N3O3/c1-11-18(13(3)22)12(2)21(19-11)10-17(24)20-8-14-6-4-5-7-15(14)16(23)9-20/h4-7,16,23H,8-10H2,1-3H3
InChIKeyDTAQELBAWYDKKR-UHFFFAOYSA-N
MW327.38 g/mol
LogP1.78
Rot. Bonds3

About 2-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-(4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone

2-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-(4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone (PubChem CID 70712879) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is 2-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-(4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone.

Molecular Properties

Compound Name2-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-(4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
PubChem CID70712879
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Name2-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-(4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESCC(=O)c1c(C)nn(CC(=O)N2Cc3ccccc3C(O)C2)c1C
InChIInChI=1S/C18H21N3O3/c1-11-18(13(3)22)12(2)21(19-11)10-17(24)20-8-14-6-4-5-7-15(14)16(23)9-20/h4-7,16,23H,8-10H2,1-3H3
InChIKeyDTAQELBAWYDKKR-UHFFFAOYSA-N
XLogP1.78
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-(4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone 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

2-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[4-(2-methoxyphenyl)piperidin-1-yl]ethanone
CID 91786322
2-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[(2R,6S)-4-azatricyclo[5.2.2.02,6]undecan-4-yl]ethanone
CID 56878495
(9aR)-2-[2-(4-acetyl-3,5-dimethylpyrazol-1-yl)acetyl]-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione
CID 95125336
1-[2-(4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-methylquinolin-4-one
CID 70775292
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 70755482
3-[[(3S)-1-[2-(4-acetyl-3,5-dimethylpyrazol-1-yl)acetyl]pyrrolidin-3-yl]methyl]benzoic acid
CID 97190025
2-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]ethanone
CID 97120098
2-(4-acetyl-3,5-dimethylpyrazol-1-yl)-N-(2-oxo-3,4-dihydro-1H-quinolin-4-yl)acetamide
CID 90649664
2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 5302443
2-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[2-(4-fluorophenyl)azetidin-1-yl]ethanone
CID 131938463
3-[[1-[2-(4-acetyl-3,5-dimethylpyrazol-1-yl)acetyl]pyrrolidin-3-yl]methyl]benzamide
CID 70777945
1-[3,5-dimethyl-1-(2-phenylethyl)pyrazol-4-yl]ethanone
CID 55110817

Frequently Asked Questions

What is the IUPAC name of 2-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-(4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The IUPAC name of 2-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-(4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone (CID 70712879) is 2-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-(4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone.
What is the SMILES notation for 2-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-(4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The canonical SMILES for 2-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-(4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone is CC(=O)c1c(C)nn(CC(=O)N2Cc3ccccc3C(O)C2)c1C.
What is the InChIKey of 2-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-(4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The InChIKey is DTAQELBAWYDKKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3/c1-11-18(13(3)22)12(2)21(19-11)10-17(24)20-8-14-6-4-5-7-15(14)16(23)9-20/h4-7,16,23H,8-10H2,1-3H3.
What are the key properties of 2-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-(4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
2-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-(4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone has a molecular weight of 327.38 g/mol, XLogP of 1.78, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-(4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone is sourced from PubChem (CID 70712879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).