1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)ethanone

C22H23N5OS2 — CID 17413897

About 1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)ethanone

1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)ethanone (PubChem CID 17413897) has the molecular formula C22H23N5OS2 and a molecular weight of 437.59 g/mol. Its IUPAC name is 1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)ethanone.

Molecular Properties

• Compound Name: 1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)ethanone
• PubChem CID: 17413897
• Molecular Formula: C22H23N5OS2
• Molecular Weight: 437.59 g/mol
• Exact Mass: 437.13
• IUPAC Name: 1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)ethanone
• SMILES: O=C(CN1CCN(c2ccccn2)CC1)N1N=C(c2cccs2)CC1c1cccs1
• InChI: InChI=1S/C22H23N5OS2/c28-22(16-25-9-11-26(12-10-25)21-7-1-2-8-23-21)27-18(20-6-4-14-30-20)15-17(24-27)19-5-3-13-29-19/h1-8,13-14,18H,9-12,15-16H2
• InChIKey: WAXUMLHAXUVJNJ-UHFFFAOYSA-N
• XLogP: 3.70
• TPSA: 52.04 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.59
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)ethanone?

The IUPAC name of 1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)ethanone (CID 17413897) is 1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)ethanone.

What is the SMILES notation for 1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)ethanone?

The canonical SMILES for 1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)ethanone is O=C(CN1CCN(c2ccccn2)CC1)N1N=C(c2cccs2)CC1c1cccs1.

What is the InChIKey of 1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)ethanone?

The InChIKey is WAXUMLHAXUVJNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5OS2/c28-22(16-25-9-11-26(12-10-25)21-7-1-2-8-23-21)27-18(20-6-4-14-30-20)15-17(24-27)19-5-3-13-29-19/h1-8,13-14,18H,9-12,15-16H2.

What are the key properties of 1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)ethanone?

1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)ethanone has a molecular weight of 437.59 g/mol, XLogP of 3.70, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)ethanone is sourced from PubChem (CID 17413897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).