1-[3-(2-chlorophenyl)-5-(2,5-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone

C28H28ClN3O — CID 46030840

About 1-[3-(2-chlorophenyl)-5-(2,5-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone

1-[3-(2-chlorophenyl)-5-(2,5-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone (PubChem CID 46030840) has the molecular formula C28H28ClN3O and a molecular weight of 458.01 g/mol. Its IUPAC name is 1-[3-(2-chlorophenyl)-5-(2,5-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone.

Molecular Properties

• Compound Name: 1-[3-(2-chlorophenyl)-5-(2,5-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
• PubChem CID: 46030840
• Molecular Formula: C28H28ClN3O
• Molecular Weight: 458.01 g/mol
• Exact Mass: 457.19
• IUPAC Name: 1-[3-(2-chlorophenyl)-5-(2,5-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
• SMILES: Cc1ccc(C)c(C2=NN(C(=O)CN3CCc4ccccc4C3)C(c3ccccc3Cl)C2)c1
• InChI: InChI=1S/C28H28ClN3O/c1-19-11-12-20(2)24(15-19)26-16-27(23-9-5-6-10-25(23)29)32(30-26)28(33)18-31-14-13-21-7-3-4-8-22(21)17-31/h3-12,15,27H,13-14,16-18H2,1-2H3
• InChIKey: ZJLXGVMXURNVQH-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 35.91 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.01
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-chlorophenyl)-5-(2,5-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?

The IUPAC name of 1-[3-(2-chlorophenyl)-5-(2,5-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone (CID 46030840) is 1-[3-(2-chlorophenyl)-5-(2,5-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone.

What is the SMILES notation for 1-[3-(2-chlorophenyl)-5-(2,5-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?

The canonical SMILES for 1-[3-(2-chlorophenyl)-5-(2,5-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone is Cc1ccc(C)c(C2=NN(C(=O)CN3CCc4ccccc4C3)C(c3ccccc3Cl)C2)c1.

What is the InChIKey of 1-[3-(2-chlorophenyl)-5-(2,5-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?

The InChIKey is ZJLXGVMXURNVQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClN3O/c1-19-11-12-20(2)24(15-19)26-16-27(23-9-5-6-10-25(23)29)32(30-26)28(33)18-31-14-13-21-7-3-4-8-22(21)17-31/h3-12,15,27H,13-14,16-18H2,1-2H3.

What are the key properties of 1-[3-(2-chlorophenyl)-5-(2,5-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?

1-[3-(2-chlorophenyl)-5-(2,5-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone has a molecular weight of 458.01 g/mol, XLogP of 5.69, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(2-chlorophenyl)-5-(2,5-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone is sourced from PubChem (CID 46030840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).