[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 1,5-dimethylpyrazole-4-carboxylate

C18H21N3O3 — CID 46527957

IUPAC[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 1,5-dimethylpyrazole-4-carboxylate
SMILESCc1c(C(=O)OC(C)C(=O)N2CCc3ccccc3C2)cnn1C
InChIInChI=1S/C18H21N3O3/c1-12-16(10-19-20(12)3)18(23)24-13(2)17(22)21-9-8-14-6-4-5-7-15(14)11-21/h4-7,10,13H,8-9,11H2,1-3H3
InChIKeyDRLJJGZABWXJCX-UHFFFAOYSA-N
MW327.38 g/mol
LogP1.86
Rot. Bonds3

About [1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 1,5-dimethylpyrazole-4-carboxylate

[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 1,5-dimethylpyrazole-4-carboxylate (PubChem CID 46527957) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is [1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 1,5-dimethylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 1,5-dimethylpyrazole-4-carboxylate
PubChem CID46527957
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Name[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 1,5-dimethylpyrazole-4-carboxylate
SMILESCc1c(C(=O)OC(C)C(=O)N2CCc3ccccc3C2)cnn1C
InChIInChI=1S/C18H21N3O3/c1-12-16(10-19-20(12)3)18(23)24-13(2)17(22)21-9-8-14-6-4-5-7-15(14)11-21/h4-7,10,13H,8-9,11H2,1-3H3
InChIKeyDRLJJGZABWXJCX-UHFFFAOYSA-N
XLogP1.86
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 1,5-dimethylpyrazole-4-carboxylate with MolForge

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Related Compounds

[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-hydroxybenzoate
CID 7797918
[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2,5-dimethylfuran-3-carboxylate
CID 7844438
[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 4-hydroxybenzoate
CID 7777094
[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 4-chloro-2-fluorobenzoate
CID 8664057
[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 5-chloro-2-hydroxybenzoate
CID 7787541
[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 5-bromo-2-fluorobenzoate
CID 46797050
[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-(tetrazol-1-yl)benzoate
CID 7399391
[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] thiophene-2-carboxylate
CID 7760002
[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2,3,6-trichlorobenzoate
CID 7170414
[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate
CID 8657183
[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 4-phenoxybenzoate
CID 7859656
[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 4-(hydroxymethyl)benzoate
CID 8524877

Frequently Asked Questions

What is the IUPAC name of [1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 1,5-dimethylpyrazole-4-carboxylate?
The IUPAC name of [1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 1,5-dimethylpyrazole-4-carboxylate (CID 46527957) is [1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 1,5-dimethylpyrazole-4-carboxylate.
What is the SMILES notation for [1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 1,5-dimethylpyrazole-4-carboxylate?
The canonical SMILES for [1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 1,5-dimethylpyrazole-4-carboxylate is Cc1c(C(=O)OC(C)C(=O)N2CCc3ccccc3C2)cnn1C.
What is the InChIKey of [1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 1,5-dimethylpyrazole-4-carboxylate?
The InChIKey is DRLJJGZABWXJCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3/c1-12-16(10-19-20(12)3)18(23)24-13(2)17(22)21-9-8-14-6-4-5-7-15(14)11-21/h4-7,10,13H,8-9,11H2,1-3H3.
What are the key properties of [1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 1,5-dimethylpyrazole-4-carboxylate?
[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 1,5-dimethylpyrazole-4-carboxylate has a molecular weight of 327.38 g/mol, XLogP of 1.86, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 1,5-dimethylpyrazole-4-carboxylate is sourced from PubChem (CID 46527957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).