1-[(3S)-3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-2-quinolin-2-ylsulfanylethanone

C31H25N3O2S — CID 26888939

About 1-[(3S)-3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-2-quinolin-2-ylsulfanylethanone

1-[(3S)-3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-2-quinolin-2-ylsulfanylethanone (PubChem CID 26888939) has the molecular formula C31H25N3O2S and a molecular weight of 503.63 g/mol. Its IUPAC name is 1-[(3S)-3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-2-quinolin-2-ylsulfanylethanone.

Molecular Properties

• Compound Name: 1-[(3S)-3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-2-quinolin-2-ylsulfanylethanone
• PubChem CID: 26888939
• Molecular Formula: C31H25N3O2S
• Molecular Weight: 503.63 g/mol
• Exact Mass: 503.17
• IUPAC Name: 1-[(3S)-3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-2-quinolin-2-ylsulfanylethanone
• SMILES: COc1ccc([C@@H]2CC(c3ccc4ccccc4c3)=NN2C(=O)CSc2ccc3ccccc3n2)cc1
• InChI: InChI=1S/C31H25N3O2S/c1-36-26-15-12-23(13-16-26)29-19-28(25-11-10-21-6-2-3-8-24(21)18-25)33-34(29)31(35)20-37-30-17-14-22-7-4-5-9-27(22)32-30/h2-18,29H,19-20H2,1H3/t29-/m0/s1
• InChIKey: QRMLJGHKBHOYIR-LJAQVGFWSA-N
• XLogP: 6.87
• TPSA: 54.79 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.63
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-2-quinolin-2-ylsulfanylethanone?

The IUPAC name of 1-[(3S)-3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-2-quinolin-2-ylsulfanylethanone (CID 26888939) is 1-[(3S)-3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-2-quinolin-2-ylsulfanylethanone.

What is the SMILES notation for 1-[(3S)-3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-2-quinolin-2-ylsulfanylethanone?

The canonical SMILES for 1-[(3S)-3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-2-quinolin-2-ylsulfanylethanone is COc1ccc([C@@H]2CC(c3ccc4ccccc4c3)=NN2C(=O)CSc2ccc3ccccc3n2)cc1.

What is the InChIKey of 1-[(3S)-3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-2-quinolin-2-ylsulfanylethanone?

The InChIKey is QRMLJGHKBHOYIR-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H25N3O2S/c1-36-26-15-12-23(13-16-26)29-19-28(25-11-10-21-6-2-3-8-24(21)18-25)33-34(29)31(35)20-37-30-17-14-22-7-4-5-9-27(22)32-30/h2-18,29H,19-20H2,1H3/t29-/m0/s1.

What are the key properties of 1-[(3S)-3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-2-quinolin-2-ylsulfanylethanone?

1-[(3S)-3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-2-quinolin-2-ylsulfanylethanone has a molecular weight of 503.63 g/mol, XLogP of 6.87, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S)-3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-2-quinolin-2-ylsulfanylethanone is sourced from PubChem (CID 26888939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).