[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-(1-phenylpyrazol-4-yl)acetate

C22H21N3O3 — CID 31022260

IUPAC[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-(1-phenylpyrazol-4-yl)acetate
SMILESO=C(Cc1cnn(-c2ccccc2)c1)OCC(=O)N1CCc2ccccc2C1
InChIInChI=1S/C22H21N3O3/c26-21(24-11-10-18-6-4-5-7-19(18)15-24)16-28-22(27)12-17-13-23-25(14-17)20-8-2-1-3-9-20/h1-9,13-14H,10-12,15-16H2
InChIKeyXSKQBMPKJIFFCN-UHFFFAOYSA-N
MW375.43 g/mol
LogP2.54
Rot. Bonds5

About [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-(1-phenylpyrazol-4-yl)acetate

[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-(1-phenylpyrazol-4-yl)acetate (PubChem CID 31022260) has the molecular formula C22H21N3O3 and a molecular weight of 375.43 g/mol. Its IUPAC name is [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-(1-phenylpyrazol-4-yl)acetate.

Molecular Properties

Compound Name[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-(1-phenylpyrazol-4-yl)acetate
PubChem CID31022260
Molecular FormulaC22H21N3O3
Molecular Weight375.43 g/mol
Exact Mass375.16
IUPAC Name[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-(1-phenylpyrazol-4-yl)acetate
SMILESO=C(Cc1cnn(-c2ccccc2)c1)OCC(=O)N1CCc2ccccc2C1
InChIInChI=1S/C22H21N3O3/c26-21(24-11-10-18-6-4-5-7-19(18)15-24)16-28-22(27)12-17-13-23-25(14-17)20-8-2-1-3-9-20/h1-9,13-14H,10-12,15-16H2
InChIKeyXSKQBMPKJIFFCN-UHFFFAOYSA-N
XLogP2.54
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-(3,4-dichlorophenyl)acetate
CID 7725005
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-[4-(trifluoromethyl)phenyl]acetate
CID 55459920
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] benzoate
CID 2365522
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(1-phenylpyrazol-4-yl)propan-1-one
CID 38209655
2-(1-phenylpyrazol-4-yl)-1-piperazin-1-ylethanone
CID 119400257
[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 3-(1-phenylpyrazol-4-yl)propanoate
CID 27236576
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-benzylbenzoate
CID 7382445
ethyl 4-[[2-[2-(1-phenylpyrazol-4-yl)acetyl]oxyacetyl]amino]butanoate
CID 31022629
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-(4-methoxyphenoxy)acetate
CID 7846862
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxyethanone
CID 16769566
1-(4-benzylpiperazin-1-yl)-2-(1-phenylpyrazol-4-yl)ethanone
CID 16620987
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 1-benzofuran-2-carboxylate
CID 7194015

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-(1-phenylpyrazol-4-yl)acetate?
The IUPAC name of [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-(1-phenylpyrazol-4-yl)acetate (CID 31022260) is [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-(1-phenylpyrazol-4-yl)acetate.
What is the SMILES notation for [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-(1-phenylpyrazol-4-yl)acetate?
The canonical SMILES for [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-(1-phenylpyrazol-4-yl)acetate is O=C(Cc1cnn(-c2ccccc2)c1)OCC(=O)N1CCc2ccccc2C1.
What is the InChIKey of [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-(1-phenylpyrazol-4-yl)acetate?
The InChIKey is XSKQBMPKJIFFCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O3/c26-21(24-11-10-18-6-4-5-7-19(18)15-24)16-28-22(27)12-17-13-23-25(14-17)20-8-2-1-3-9-20/h1-9,13-14H,10-12,15-16H2.
What are the key properties of [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-(1-phenylpyrazol-4-yl)acetate?
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-(1-phenylpyrazol-4-yl)acetate has a molecular weight of 375.43 g/mol, XLogP of 2.54, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-(1-phenylpyrazol-4-yl)acetate is sourced from PubChem (CID 31022260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).