2-(3-acetylphenoxy)-1-[(3S)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone

C25H24N2O5S — CID 41061192

About 2-(3-acetylphenoxy)-1-[(3S)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone

2-(3-acetylphenoxy)-1-[(3S)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 41061192) has the molecular formula C25H24N2O5S and a molecular weight of 464.54 g/mol. Its IUPAC name is 2-(3-acetylphenoxy)-1-[(3S)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

• Compound Name: 2-(3-acetylphenoxy)-1-[(3S)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
• PubChem CID: 41061192
• Molecular Formula: C25H24N2O5S
• Molecular Weight: 464.54 g/mol
• Exact Mass: 464.14
• IUPAC Name: 2-(3-acetylphenoxy)-1-[(3S)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
• SMILES: COc1ccc([C@@H]2CC(c3cccs3)=NN2C(=O)COc2cccc(C(C)=O)c2)cc1OC
• InChI: InChI=1S/C25H24N2O5S/c1-16(28)17-6-4-7-19(12-17)32-15-25(29)27-21(14-20(26-27)24-8-5-11-33-24)18-9-10-22(30-2)23(13-18)31-3/h4-13,21H,14-15H2,1-3H3/t21-/m0/s1
• InChIKey: WKBHOAHYJXKKOX-NRFANRHFSA-N
• XLogP: 4.72
• TPSA: 77.43 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.54
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-(3-acetylphenoxy)-1-[(3S)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone?

The IUPAC name of 2-(3-acetylphenoxy)-1-[(3S)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone (CID 41061192) is 2-(3-acetylphenoxy)-1-[(3S)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone.

What is the SMILES notation for 2-(3-acetylphenoxy)-1-[(3S)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone?

The canonical SMILES for 2-(3-acetylphenoxy)-1-[(3S)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone is COc1ccc([C@@H]2CC(c3cccs3)=NN2C(=O)COc2cccc(C(C)=O)c2)cc1OC.

What is the InChIKey of 2-(3-acetylphenoxy)-1-[(3S)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone?

The InChIKey is WKBHOAHYJXKKOX-NRFANRHFSA-N. The full InChI is InChI=1S/C25H24N2O5S/c1-16(28)17-6-4-7-19(12-17)32-15-25(29)27-21(14-20(26-27)24-8-5-11-33-24)18-9-10-22(30-2)23(13-18)31-3/h4-13,21H,14-15H2,1-3H3/t21-/m0/s1.

What are the key properties of 2-(3-acetylphenoxy)-1-[(3S)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone?

2-(3-acetylphenoxy)-1-[(3S)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 464.54 g/mol, XLogP of 4.72, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-acetylphenoxy)-1-[(3S)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 41061192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).