2-[2-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]benzonitrile

C20H15N3O2S2 — CID 9391026

About 2-[2-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]benzonitrile

2-[2-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]benzonitrile (PubChem CID 9391026) has the molecular formula C20H15N3O2S2 and a molecular weight of 393.49 g/mol. Its IUPAC name is 2-[2-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]benzonitrile.

Molecular Properties

• Compound Name: 2-[2-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]benzonitrile
• PubChem CID: 9391026
• Molecular Formula: C20H15N3O2S2
• Molecular Weight: 393.49 g/mol
• Exact Mass: 393.06
• IUPAC Name: 2-[2-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]benzonitrile
• SMILES: N#Cc1ccccc1OCC(=O)N1N=C(c2cccs2)C[C@H]1c1cccs1
• InChI: InChI=1S/C20H15N3O2S2/c21-12-14-5-1-2-6-17(14)25-13-20(24)23-16(19-8-4-10-27-19)11-15(22-23)18-7-3-9-26-18/h1-10,16H,11,13H2/t16-/m0/s1
• InChIKey: CNKUSBXMEPYHHD-INIZCTEOSA-N
• XLogP: 4.44
• TPSA: 65.69 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	393.49
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]benzonitrile?

The IUPAC name of 2-[2-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]benzonitrile (CID 9391026) is 2-[2-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]benzonitrile.

What is the SMILES notation for 2-[2-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]benzonitrile?

The canonical SMILES for 2-[2-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]benzonitrile is N#Cc1ccccc1OCC(=O)N1N=C(c2cccs2)C[C@H]1c1cccs1.

What is the InChIKey of 2-[2-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]benzonitrile?

The InChIKey is CNKUSBXMEPYHHD-INIZCTEOSA-N. The full InChI is InChI=1S/C20H15N3O2S2/c21-12-14-5-1-2-6-17(14)25-13-20(24)23-16(19-8-4-10-27-19)11-15(22-23)18-7-3-9-26-18/h1-10,16H,11,13H2/t16-/m0/s1.

What are the key properties of 2-[2-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]benzonitrile?

2-[2-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]benzonitrile has a molecular weight of 393.49 g/mol, XLogP of 4.44, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]benzonitrile is sourced from PubChem (CID 9391026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).