1-[(3R)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-(4-methylpiperidin-1-ium-1-yl)ethanone

C23H30N3O3S+ — CID 8543490

About 1-[(3R)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-(4-methylpiperidin-1-ium-1-yl)ethanone

1-[(3R)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-(4-methylpiperidin-1-ium-1-yl)ethanone (PubChem CID 8543490) has the molecular formula C23H30N3O3S+ and a molecular weight of 428.58 g/mol. Its IUPAC name is 1-[(3R)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-(4-methylpiperidin-1-ium-1-yl)ethanone.

Molecular Properties

• Compound Name: 1-[(3R)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-(4-methylpiperidin-1-ium-1-yl)ethanone
• PubChem CID: 8543490
• Molecular Formula: C23H30N3O3S+
• Molecular Weight: 428.58 g/mol
• Exact Mass: 428.20
• IUPAC Name: 1-[(3R)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-(4-methylpiperidin-1-ium-1-yl)ethanone
• SMILES: COc1ccc([C@H]2CC(c3cccs3)=NN2C(=O)C[NH+]2CCC(C)CC2)cc1OC
• InChI: InChI=1S/C23H29N3O3S/c1-16-8-10-25(11-9-16)15-23(27)26-19(14-18(24-26)22-5-4-12-30-22)17-6-7-20(28-2)21(13-17)29-3/h4-7,12-13,16,19H,8-11,14-15H2,1-3H3/p+1/t19-/m1/s1
• InChIKey: IPNGLPSFWFFTJI-LJQANCHMSA-O
• XLogP: 2.76
• TPSA: 55.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.58
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-[(3R)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-(4-methylpiperidin-1-ium-1-yl)ethanone (CID 8543490) is 1-[(3R)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-(4-methylpiperidin-1-ium-1-yl)ethanone.

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

The canonical SMILES for 1-[(3R)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-(4-methylpiperidin-1-ium-1-yl)ethanone is COc1ccc([C@H]2CC(c3cccs3)=NN2C(=O)C[NH+]2CCC(C)CC2)cc1OC.

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

The InChIKey is IPNGLPSFWFFTJI-LJQANCHMSA-O. The full InChI is InChI=1S/C23H29N3O3S/c1-16-8-10-25(11-9-16)15-23(27)26-19(14-18(24-26)22-5-4-12-30-22)17-6-7-20(28-2)21(13-17)29-3/h4-7,12-13,16,19H,8-11,14-15H2,1-3H3/p+1/t19-/m1/s1.

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

1-[(3R)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-(4-methylpiperidin-1-ium-1-yl)ethanone has a molecular weight of 428.58 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-(4-methylpiperidin-1-ium-1-yl)ethanone is sourced from PubChem (CID 8543490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).