[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate

C23H23N3O3 — CID 2588626

IUPAC[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
SMILESCc1cc(C)n(-c2ccc(C(=O)OCC(=O)N3CCc4ccccc4C3)cc2)n1
InChIInChI=1S/C23H23N3O3/c1-16-13-17(2)26(24-16)21-9-7-19(8-10-21)23(28)29-15-22(27)25-12-11-18-5-3-4-6-20(18)14-25/h3-10,13H,11-12,14-15H2,1-2H3
InChIKeyKMSLPDUYILAVIA-UHFFFAOYSA-N
MW389.46 g/mol
LogP3.23
Rot. Bonds4

About [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate

[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate (PubChem CID 2588626) has the molecular formula C23H23N3O3 and a molecular weight of 389.46 g/mol. Its IUPAC name is [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate.

Molecular Properties

Compound Name[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
PubChem CID2588626
Molecular FormulaC23H23N3O3
Molecular Weight389.46 g/mol
Exact Mass389.17
IUPAC Name[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
SMILESCc1cc(C)n(-c2ccc(C(=O)OCC(=O)N3CCc4ccccc4C3)cc2)n1
InChIInChI=1S/C23H23N3O3/c1-16-13-17(2)26(24-16)21-9-7-19(8-10-21)23(28)29-15-22(27)25-12-11-18-5-3-4-6-20(18)14-25/h3-10,13H,11-12,14-15H2,1-2H3
InChIKeyKMSLPDUYILAVIA-UHFFFAOYSA-N
XLogP3.23
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate with MolForge

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Related Compounds

[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 4-methylbenzoate
CID 2506553
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] benzoate
CID 2365522
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 7706321
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 4-cyanobenzoate
CID 2592617
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 4-nitrobenzoate
CID 2502123
benzyl 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 799986
[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 2512294
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 3-(dimethylamino)benzoate
CID 2481637
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 5-fluoropyridine-3-carboxylate
CID 75512948
[2-(benzylamino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 2588629
[2-(N-ethylanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 2588675
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 4-(morpholin-4-ylmethyl)benzoate
CID 7769284

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate?
The IUPAC name of [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate (CID 2588626) is [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate.
What is the SMILES notation for [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate?
The canonical SMILES for [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate is Cc1cc(C)n(-c2ccc(C(=O)OCC(=O)N3CCc4ccccc4C3)cc2)n1.
What is the InChIKey of [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate?
The InChIKey is KMSLPDUYILAVIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O3/c1-16-13-17(2)26(24-16)21-9-7-19(8-10-21)23(28)29-15-22(27)25-12-11-18-5-3-4-6-20(18)14-25/h3-10,13H,11-12,14-15H2,1-2H3.
What are the key properties of [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate?
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate has a molecular weight of 389.46 g/mol, XLogP of 3.23, 4 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] 4-(3,5-dimethylpyrazol-1-yl)benzoate is sourced from PubChem (CID 2588626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).