1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-pyrazol-1-ylphenyl)ethanone

C22H23N3O3 — CID 46472618

IUPAC1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-pyrazol-1-ylphenyl)ethanone
SMILESCOc1cc2c(cc1OC)CN(C(=O)Cc1ccc(-n3cccn3)cc1)CC2
InChIInChI=1S/C22H23N3O3/c1-27-20-13-17-8-11-24(15-18(17)14-21(20)28-2)22(26)12-16-4-6-19(7-5-16)25-10-3-9-23-25/h3-7,9-10,13-14H,8,11-12,15H2,1-2H3
InChIKeyJUNBSMWOGBWVFC-UHFFFAOYSA-N
MW377.44 g/mol
LogP3.02
Rot. Bonds5

About 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-pyrazol-1-ylphenyl)ethanone

1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-pyrazol-1-ylphenyl)ethanone (PubChem CID 46472618) has the molecular formula C22H23N3O3 and a molecular weight of 377.44 g/mol. Its IUPAC name is 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-pyrazol-1-ylphenyl)ethanone.

Molecular Properties

Compound Name1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-pyrazol-1-ylphenyl)ethanone
PubChem CID46472618
Molecular FormulaC22H23N3O3
Molecular Weight377.44 g/mol
Exact Mass377.17
IUPAC Name1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-pyrazol-1-ylphenyl)ethanone
SMILESCOc1cc2c(cc1OC)CN(C(=O)Cc1ccc(-n3cccn3)cc1)CC2
InChIInChI=1S/C22H23N3O3/c1-27-20-13-17-8-11-24(15-18(17)14-21(20)28-2)22(26)12-16-4-6-19(7-5-16)25-10-3-9-23-25/h3-7,9-10,13-14H,8,11-12,15H2,1-2H3
InChIKeyJUNBSMWOGBWVFC-UHFFFAOYSA-N
XLogP3.02
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6,7-dimethoxy-N'-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 111269366
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(1-phenylpyrazol-4-yl)propan-1-one
CID 38209655
3-amino-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 11625057
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pentane-1,4-dione
CID 60639059
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[3-(trifluoromethyl)phenyl]ethanone
CID 8871575
1-(4-methyl-1,4-diazepan-1-yl)-2-(4-pyrazol-1-ylphenyl)ethanone
CID 78875687
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(2,3,4,5,6-pentafluorophenyl)ethanone
CID 18206374
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-methoxyphenyl)propan-1-one
CID 38446915
1-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-2-(4-pyrazol-1-ylphenyl)ethanone
CID 124589903
1-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]-2-phenylethanone
CID 55605700
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(4-pyrazol-1-ylpiperidin-4-yl)methanone;hydrochloride
CID 120918188
2-(4-methoxyphenyl)-1-(3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinolin-7-yl)ethanone
CID 110647096

Frequently Asked Questions

What is the IUPAC name of 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-pyrazol-1-ylphenyl)ethanone?
The IUPAC name of 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-pyrazol-1-ylphenyl)ethanone (CID 46472618) is 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-pyrazol-1-ylphenyl)ethanone.
What is the SMILES notation for 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-pyrazol-1-ylphenyl)ethanone?
The canonical SMILES for 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-pyrazol-1-ylphenyl)ethanone is COc1cc2c(cc1OC)CN(C(=O)Cc1ccc(-n3cccn3)cc1)CC2.
What is the InChIKey of 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-pyrazol-1-ylphenyl)ethanone?
The InChIKey is JUNBSMWOGBWVFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3/c1-27-20-13-17-8-11-24(15-18(17)14-21(20)28-2)22(26)12-16-4-6-19(7-5-16)25-10-3-9-23-25/h3-7,9-10,13-14H,8,11-12,15H2,1-2H3.
What are the key properties of 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-pyrazol-1-ylphenyl)ethanone?
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-pyrazol-1-ylphenyl)ethanone has a molecular weight of 377.44 g/mol, XLogP of 3.02, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-pyrazol-1-ylphenyl)ethanone is sourced from PubChem (CID 46472618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).