3,4-dihydro-1H-isoquinolin-2-yl-[3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]methanone

C21H21N3O2 — CID 42758731

IUPAC3,4-dihydro-1H-isoquinolin-2-yl-[3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]methanone
SMILESCOc1cccc(-c2cc(C(=O)N3CCc4ccccc4C3)n(C)n2)c1
InChIInChI=1S/C21H21N3O2/c1-23-20(13-19(22-23)16-8-5-9-18(12-16)26-2)21(25)24-11-10-15-6-3-4-7-17(15)14-24/h3-9,12-13H,10-11,14H2,1-2H3
InChIKeyOYWXZLHUFLJTFW-UHFFFAOYSA-N
MW347.42 g/mol
LogP3.29
Rot. Bonds3

About 3,4-dihydro-1H-isoquinolin-2-yl-[3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]methanone

3,4-dihydro-1H-isoquinolin-2-yl-[3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]methanone (PubChem CID 42758731) has the molecular formula C21H21N3O2 and a molecular weight of 347.42 g/mol. Its IUPAC name is 3,4-dihydro-1H-isoquinolin-2-yl-[3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]methanone.

Molecular Properties

Compound Name3,4-dihydro-1H-isoquinolin-2-yl-[3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]methanone
PubChem CID42758731
Molecular FormulaC21H21N3O2
Molecular Weight347.42 g/mol
Exact Mass347.16
IUPAC Name3,4-dihydro-1H-isoquinolin-2-yl-[3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]methanone
SMILESCOc1cccc(-c2cc(C(=O)N3CCc4ccccc4C3)n(C)n2)c1
InChIInChI=1S/C21H21N3O2/c1-23-20(13-19(22-23)16-8-5-9-18(12-16)26-2)21(25)24-11-10-15-6-3-4-7-17(15)14-24/h3-9,12-13H,10-11,14H2,1-2H3
InChIKeyOYWXZLHUFLJTFW-UHFFFAOYSA-N
XLogP3.29
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]-(1,3-thiazolidin-3-yl)methanone
CID 122332132
[4-(2-chlorophenyl)piperazin-1-yl]-[3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]methanone
CID 3959522
[3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]-(4-methylsulfonylpiperidin-1-yl)methanone
CID 90586549
[3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]-(3-methylsulfonylpyrrolidin-1-yl)methanone
CID 90587040
[4-(3,4-dichlorophenyl)piperazin-1-yl]-[3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]methanone
CID 121088743
[3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]-[4-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 122340542
[3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]-[3-(4-methoxyphenyl)sulfonylazetidin-1-yl]methanone
CID 90593569
[3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]-[4-(2-methyl-6-phenoxypyrimidin-4-yl)piperazin-1-yl]methanone
CID 122332622
[3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]-[4-[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]piperazin-1-yl]methanone
CID 122333855
(3-cyclohexylsulfonylazetidin-1-yl)-[3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]methanone
CID 90593960
1'-[3-(3-methoxyphenyl)-1-methylpyrazole-5-carbonyl]spiro[3H-chromene-2,3'-pyrrolidine]-4-one
CID 90586305
[3-(4-fluorophenyl)azepan-1-yl]-[3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]methanone
CID 73168580

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-[3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]methanone?
The IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-[3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]methanone (CID 42758731) is 3,4-dihydro-1H-isoquinolin-2-yl-[3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]methanone.
What is the SMILES notation for 3,4-dihydro-1H-isoquinolin-2-yl-[3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]methanone?
The canonical SMILES for 3,4-dihydro-1H-isoquinolin-2-yl-[3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]methanone is COc1cccc(-c2cc(C(=O)N3CCc4ccccc4C3)n(C)n2)c1.
What is the InChIKey of 3,4-dihydro-1H-isoquinolin-2-yl-[3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]methanone?
The InChIKey is OYWXZLHUFLJTFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2/c1-23-20(13-19(22-23)16-8-5-9-18(12-16)26-2)21(25)24-11-10-15-6-3-4-7-17(15)14-24/h3-9,12-13H,10-11,14H2,1-2H3.
What are the key properties of 3,4-dihydro-1H-isoquinolin-2-yl-[3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]methanone?
3,4-dihydro-1H-isoquinolin-2-yl-[3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]methanone has a molecular weight of 347.42 g/mol, XLogP of 3.29, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-1H-isoquinolin-2-yl-[3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]methanone is sourced from PubChem (CID 42758731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).