[2-[3-(1,3-benzodioxol-5-yl)-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] pyrrolidine-1-carbodithioate

C21H21N3O4S2 — CID 71527489

About [2-[3-(1,3-benzodioxol-5-yl)-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] pyrrolidine-1-carbodithioate

[2-[3-(1,3-benzodioxol-5-yl)-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] pyrrolidine-1-carbodithioate (PubChem CID 71527489) has the molecular formula C21H21N3O4S2 and a molecular weight of 443.55 g/mol. Its IUPAC name is [2-[3-(1,3-benzodioxol-5-yl)-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] pyrrolidine-1-carbodithioate.

Molecular Properties

• Compound Name: [2-[3-(1,3-benzodioxol-5-yl)-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] pyrrolidine-1-carbodithioate
• PubChem CID: 71527489
• Molecular Formula: C21H21N3O4S2
• Molecular Weight: 443.55 g/mol
• Exact Mass: 443.10
• IUPAC Name: [2-[3-(1,3-benzodioxol-5-yl)-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] pyrrolidine-1-carbodithioate
• SMILES: O=C(CSC(=S)N1CCCC1)N1N=C(c2ccco2)CC1c1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H21N3O4S2/c25-20(12-30-21(29)23-7-1-2-8-23)24-16(11-15(22-24)17-4-3-9-26-17)14-5-6-18-19(10-14)28-13-27-18/h3-6,9-10,16H,1-2,7-8,11-13H2
• InChIKey: KZZWEAAPZFDVQW-UHFFFAOYSA-N
• XLogP: 3.80
• TPSA: 67.51 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.55
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[3-(1,3-benzodioxol-5-yl)-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] pyrrolidine-1-carbodithioate?

The IUPAC name of [2-[3-(1,3-benzodioxol-5-yl)-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] pyrrolidine-1-carbodithioate (CID 71527489) is [2-[3-(1,3-benzodioxol-5-yl)-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] pyrrolidine-1-carbodithioate.

What is the SMILES notation for [2-[3-(1,3-benzodioxol-5-yl)-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] pyrrolidine-1-carbodithioate?

The canonical SMILES for [2-[3-(1,3-benzodioxol-5-yl)-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] pyrrolidine-1-carbodithioate is O=C(CSC(=S)N1CCCC1)N1N=C(c2ccco2)CC1c1ccc2c(c1)OCO2.

What is the InChIKey of [2-[3-(1,3-benzodioxol-5-yl)-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] pyrrolidine-1-carbodithioate?

The InChIKey is KZZWEAAPZFDVQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4S2/c25-20(12-30-21(29)23-7-1-2-8-23)24-16(11-15(22-24)17-4-3-9-26-17)14-5-6-18-19(10-14)28-13-27-18/h3-6,9-10,16H,1-2,7-8,11-13H2.

What are the key properties of [2-[3-(1,3-benzodioxol-5-yl)-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] pyrrolidine-1-carbodithioate?

[2-[3-(1,3-benzodioxol-5-yl)-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] pyrrolidine-1-carbodithioate has a molecular weight of 443.55 g/mol, XLogP of 3.80, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[3-(1,3-benzodioxol-5-yl)-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] pyrrolidine-1-carbodithioate is sourced from PubChem (CID 71527489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).