1-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-pyrazol-1-ylbutan-1-one

C17H21N3O2 — CID 131896896

IUPAC1-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-pyrazol-1-ylbutan-1-one
SMILESCOc1ccc2c(c1)CCN(C(=O)CCCn1cccn1)C2
InChIInChI=1S/C17H21N3O2/c1-22-16-6-5-15-13-19(11-7-14(15)12-16)17(21)4-2-9-20-10-3-8-18-20/h3,5-6,8,10,12H,2,4,7,9,11,13H2,1H3
InChIKeyUAVDJINZBDFMBC-UHFFFAOYSA-N
MW299.37 g/mol
LogP2.26
Rot. Bonds5

About 1-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-pyrazol-1-ylbutan-1-one

1-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-pyrazol-1-ylbutan-1-one (PubChem CID 131896896) has the molecular formula C17H21N3O2 and a molecular weight of 299.37 g/mol. Its IUPAC name is 1-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-pyrazol-1-ylbutan-1-one.

Molecular Properties

Compound Name1-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-pyrazol-1-ylbutan-1-one
PubChem CID131896896
Molecular FormulaC17H21N3O2
Molecular Weight299.37 g/mol
Exact Mass299.16
IUPAC Name1-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-pyrazol-1-ylbutan-1-one
SMILESCOc1ccc2c(c1)CCN(C(=O)CCCn1cccn1)C2
InChIInChI=1S/C17H21N3O2/c1-22-16-6-5-15-13-19(11-7-14(15)12-16)17(21)4-2-9-20-10-3-8-18-20/h3,5-6,8,10,12H,2,4,7,9,11,13H2,1H3
InChIKeyUAVDJINZBDFMBC-UHFFFAOYSA-N
XLogP2.26
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-pyrazol-1-ylbutan-1-one with MolForge

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Related Compounds

1-(3-methoxyphenyl)-4-(4-pyrazol-1-ylbutanoyl)piperazin-2-one
CID 118765217
1-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-phenylpropan-1-one
CID 15718698
3-(4-fluorophenyl)-1-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 110726101
2-(2-fluorophenyl)-1-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 110726106
6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl fluoride
CID 172635030
1-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3-methylphenoxy)ethanone
CID 110726113
phenyl 6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 110726098
(3,5-dimethoxyphenyl)-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 110726076
2-[1,3-benzothiazol-2-yl(methyl)amino]-1-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 71790234
N-methyl-N-propan-2-yl-2-(2-pyrazol-1-ylacetyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide
CID 70707443
(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(2-methoxyphenyl)methanone
CID 110726074
6,7-dimethoxy-N'-methyl-N-(3-pyrazol-1-ylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 111269395

Frequently Asked Questions

What is the IUPAC name of 1-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-pyrazol-1-ylbutan-1-one?
The IUPAC name of 1-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-pyrazol-1-ylbutan-1-one (CID 131896896) is 1-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-pyrazol-1-ylbutan-1-one.
What is the SMILES notation for 1-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-pyrazol-1-ylbutan-1-one?
The canonical SMILES for 1-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-pyrazol-1-ylbutan-1-one is COc1ccc2c(c1)CCN(C(=O)CCCn1cccn1)C2.
What is the InChIKey of 1-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-pyrazol-1-ylbutan-1-one?
The InChIKey is UAVDJINZBDFMBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2/c1-22-16-6-5-15-13-19(11-7-14(15)12-16)17(21)4-2-9-20-10-3-8-18-20/h3,5-6,8,10,12H,2,4,7,9,11,13H2,1H3.
What are the key properties of 1-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-pyrazol-1-ylbutan-1-one?
1-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-pyrazol-1-ylbutan-1-one has a molecular weight of 299.37 g/mol, XLogP of 2.26, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-pyrazol-1-ylbutan-1-one is sourced from PubChem (CID 131896896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).