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

C20H14ClN3O2S2 — CID 75679296

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

3-chloro-4-[2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethoxy]benzonitrile (PubChem CID 75679296) has the molecular formula C20H14ClN3O2S2 and a molecular weight of 427.94 g/mol. Its IUPAC name is 3-chloro-4-[2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethoxy]benzonitrile.

Molecular Properties

• Compound Name: 3-chloro-4-[2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethoxy]benzonitrile
• PubChem CID: 75679296
• Molecular Formula: C20H14ClN3O2S2
• Molecular Weight: 427.94 g/mol
• Exact Mass: 427.02
• IUPAC Name: 3-chloro-4-[2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethoxy]benzonitrile
• SMILES: N#Cc1ccc(OCC(=O)N2N=C(c3cccs3)CC2c2cccs2)c(Cl)c1
• InChI: InChI=1S/C20H14ClN3O2S2/c21-14-9-13(11-22)5-6-17(14)26-12-20(25)24-16(19-4-2-8-28-19)10-15(23-24)18-3-1-7-27-18/h1-9,16H,10,12H2
• InChIKey: KJWOXXSYUHUBFP-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 65.69 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	427.94
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-chloro-4-[2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethoxy]benzonitrile (CID 75679296) is 3-chloro-4-[2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethoxy]benzonitrile.

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

The canonical SMILES for 3-chloro-4-[2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethoxy]benzonitrile is N#Cc1ccc(OCC(=O)N2N=C(c3cccs3)CC2c2cccs2)c(Cl)c1.

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

The InChIKey is KJWOXXSYUHUBFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClN3O2S2/c21-14-9-13(11-22)5-6-17(14)26-12-20(25)24-16(19-4-2-8-28-19)10-15(23-24)18-3-1-7-27-18/h1-9,16H,10,12H2.

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

3-chloro-4-[2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethoxy]benzonitrile has a molecular weight of 427.94 g/mol, XLogP of 5.09, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-4-[2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethoxy]benzonitrile is sourced from PubChem (CID 75679296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).