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

C25H25N3O4S — CID 25385444

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

2-(4-acetylanilino)-1-[(3S)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 25385444) has the molecular formula C25H25N3O4S and a molecular weight of 463.56 g/mol. Its IUPAC name is 2-(4-acetylanilino)-1-[(3S)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

• Compound Name: 2-(4-acetylanilino)-1-[(3S)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
• PubChem CID: 25385444
• Molecular Formula: C25H25N3O4S
• Molecular Weight: 463.56 g/mol
• Exact Mass: 463.16
• IUPAC Name: 2-(4-acetylanilino)-1-[(3S)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
• SMILES: COc1ccc([C@@H]2CC(c3cccs3)=NN2C(=O)CNc2ccc(C(C)=O)cc2)cc1OC
• InChI: InChI=1S/C25H25N3O4S/c1-16(29)17-6-9-19(10-7-17)26-15-25(30)28-21(14-20(27-28)24-5-4-12-33-24)18-8-11-22(31-2)23(13-18)32-3/h4-13,21,26H,14-15H2,1-3H3/t21-/m0/s1
• InChIKey: LKTBXWOTMXTZDZ-NRFANRHFSA-N
• XLogP: 4.76
• TPSA: 80.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.56
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-(4-acetylanilino)-1-[(3S)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone (CID 25385444) is 2-(4-acetylanilino)-1-[(3S)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone.

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

The canonical SMILES for 2-(4-acetylanilino)-1-[(3S)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone is COc1ccc([C@@H]2CC(c3cccs3)=NN2C(=O)CNc2ccc(C(C)=O)cc2)cc1OC.

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

The InChIKey is LKTBXWOTMXTZDZ-NRFANRHFSA-N. The full InChI is InChI=1S/C25H25N3O4S/c1-16(29)17-6-9-19(10-7-17)26-15-25(30)28-21(14-20(27-28)24-5-4-12-33-24)18-8-11-22(31-2)23(13-18)32-3/h4-13,21,26H,14-15H2,1-3H3/t21-/m0/s1.

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

2-(4-acetylanilino)-1-[(3S)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 463.56 g/mol, XLogP of 4.76, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-acetylanilino)-1-[(3S)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 25385444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).