2-(3,4-dimethoxyphenyl)-1-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

C23H25N3O3 — CID 119105750

IUPAC2-(3,4-dimethoxyphenyl)-1-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
SMILESCOc1ccc(CC(=O)N2Cc3ccccc3C(c3cnn(C)c3)C2)cc1OC
InChIInChI=1S/C23H25N3O3/c1-25-13-18(12-24-25)20-15-26(14-17-6-4-5-7-19(17)20)23(27)11-16-8-9-21(28-2)22(10-16)29-3/h4-10,12-13,20H,11,14-15H2,1-3H3
InChIKeyUFCLOVQSCBSVGO-UHFFFAOYSA-N
MW391.47 g/mol
LogP3.15
Rot. Bonds5

About 2-(3,4-dimethoxyphenyl)-1-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

2-(3,4-dimethoxyphenyl)-1-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (PubChem CID 119105750) has the molecular formula C23H25N3O3 and a molecular weight of 391.47 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-1-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-1-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
PubChem CID119105750
Molecular FormulaC23H25N3O3
Molecular Weight391.47 g/mol
Exact Mass391.19
IUPAC Name2-(3,4-dimethoxyphenyl)-1-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
SMILESCOc1ccc(CC(=O)N2Cc3ccccc3C(c3cnn(C)c3)C2)cc1OC
InChIInChI=1S/C23H25N3O3/c1-25-13-18(12-24-25)20-15-26(14-17-6-4-5-7-19(17)20)23(27)11-16-8-9-21(28-2)22(10-16)29-3/h4-10,12-13,20H,11,14-15H2,1-3H3
InChIKeyUFCLOVQSCBSVGO-UHFFFAOYSA-N
XLogP3.15
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-(3,4-dimethoxyphenyl)-1-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone with MolForge

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Related Compounds

methyl 5-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-oxopentanoate
CID 121198537
1-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-naphthalen-1-ylethanone
CID 121198460
2-(2,4-difluorophenyl)-1-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 121198507
N-[2-(4-methoxyphenyl)ethyl]-4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 121198622
1-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]pent-4-en-1-one
CID 121198275
2-(4-methylphenoxy)-1-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 121198470
1-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-phenylpentane-1,5-dione
CID 121198360
[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-(3,4,5-triethoxyphenyl)methanone
CID 121198456
(E)-3-(1,3-benzodioxol-5-yl)-1-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
CID 121198344
pyridin-4-ylmethyl 4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 121198544
1-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-(4-propan-2-ylphenoxy)ethanone
CID 121198347
(2-bromo-5-methoxyphenyl)-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 121198355

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-1-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-1-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (CID 119105750) is 2-(3,4-dimethoxyphenyl)-1-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-1-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-1-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is COc1ccc(CC(=O)N2Cc3ccccc3C(c3cnn(C)c3)C2)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-1-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The InChIKey is UFCLOVQSCBSVGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O3/c1-25-13-18(12-24-25)20-15-26(14-17-6-4-5-7-19(17)20)23(27)11-16-8-9-21(28-2)22(10-16)29-3/h4-10,12-13,20H,11,14-15H2,1-3H3.
What are the key properties of 2-(3,4-dimethoxyphenyl)-1-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
2-(3,4-dimethoxyphenyl)-1-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone has a molecular weight of 391.47 g/mol, XLogP of 3.15, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-1-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is sourced from PubChem (CID 119105750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).