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

C27H26ClN3O2 — CID 93226743

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

1-[(3R)-5-(2-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone (PubChem CID 93226743) has the molecular formula C27H26ClN3O2 and a molecular weight of 459.98 g/mol. Its IUPAC name is 1-[(3R)-5-(2-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone.

Molecular Properties

• Compound Name: 1-[(3R)-5-(2-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
• PubChem CID: 93226743
• Molecular Formula: C27H26ClN3O2
• Molecular Weight: 459.98 g/mol
• Exact Mass: 459.17
• IUPAC Name: 1-[(3R)-5-(2-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
• SMILES: COc1ccc([C@H]2CC(c3ccccc3Cl)=NN2C(=O)CN2CCc3ccccc3C2)cc1
• InChI: InChI=1S/C27H26ClN3O2/c1-33-22-12-10-20(11-13-22)26-16-25(23-8-4-5-9-24(23)28)29-31(26)27(32)18-30-15-14-19-6-2-3-7-21(19)17-30/h2-13,26H,14-18H2,1H3/t26-/m1/s1
• InChIKey: XYKXRAUOICBENE-AREMUKBSSA-N
• XLogP: 5.08
• TPSA: 45.14 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.98
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 1-[(3R)-5-(2-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone (CID 93226743) is 1-[(3R)-5-(2-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone.

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

The canonical SMILES for 1-[(3R)-5-(2-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone is COc1ccc([C@H]2CC(c3ccccc3Cl)=NN2C(=O)CN2CCc3ccccc3C2)cc1.

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

The InChIKey is XYKXRAUOICBENE-AREMUKBSSA-N. The full InChI is InChI=1S/C27H26ClN3O2/c1-33-22-12-10-20(11-13-22)26-16-25(23-8-4-5-9-24(23)28)29-31(26)27(32)18-30-15-14-19-6-2-3-7-21(19)17-30/h2-13,26H,14-18H2,1H3/t26-/m1/s1.

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

1-[(3R)-5-(2-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone has a molecular weight of 459.98 g/mol, XLogP of 5.08, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R)-5-(2-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone is sourced from PubChem (CID 93226743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).