1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-[[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]sulfanyl]ethanone

C23H22N4O2S3 — CID 55536172

About 1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-[[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]sulfanyl]ethanone

1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-[[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]sulfanyl]ethanone (PubChem CID 55536172) has the molecular formula C23H22N4O2S3 and a molecular weight of 482.66 g/mol. Its IUPAC name is 1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-[[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]sulfanyl]ethanone.

Molecular Properties

• Compound Name: 1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-[[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]sulfanyl]ethanone
• PubChem CID: 55536172
• Molecular Formula: C23H22N4O2S3
• Molecular Weight: 482.66 g/mol
• Exact Mass: 482.09
• IUPAC Name: 1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-[[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]sulfanyl]ethanone
• SMILES: O=C(c1ccc(SCC(=O)N2N=C(c3cccs3)CC2c2cccs2)nc1)N1CCCC1
• InChI: InChI=1S/C23H22N4O2S3/c28-22(15-32-21-8-7-16(14-24-21)23(29)26-9-1-2-10-26)27-18(20-6-4-12-31-20)13-17(25-27)19-5-3-11-30-19/h3-8,11-12,14,18H,1-2,9-10,13,15H2
• InChIKey: LQLBUKPUWGBSFL-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 65.87 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.66
LogP ≤ 5	4.91
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-[[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]sulfanyl]ethanone?

The IUPAC name of 1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-[[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]sulfanyl]ethanone (CID 55536172) is 1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-[[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]sulfanyl]ethanone.

What is the SMILES notation for 1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-[[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]sulfanyl]ethanone?

The canonical SMILES for 1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-[[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]sulfanyl]ethanone is O=C(c1ccc(SCC(=O)N2N=C(c3cccs3)CC2c2cccs2)nc1)N1CCCC1.

What is the InChIKey of 1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-[[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]sulfanyl]ethanone?

The InChIKey is LQLBUKPUWGBSFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O2S3/c28-22(15-32-21-8-7-16(14-24-21)23(29)26-9-1-2-10-26)27-18(20-6-4-12-31-20)13-17(25-27)19-5-3-11-30-19/h3-8,11-12,14,18H,1-2,9-10,13,15H2.

What are the key properties of 1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-[[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]sulfanyl]ethanone?

1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-[[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]sulfanyl]ethanone has a molecular weight of 482.66 g/mol, XLogP of 4.91, 6 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-[[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]sulfanyl]ethanone is sourced from PubChem (CID 55536172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).