[2-oxo-2-(3-phenyl-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl)ethyl] pyrrolidine-1-carbodithioate

C20H21N3OS3 — CID 5277589

IUPAC[2-oxo-2-(3-phenyl-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl)ethyl] pyrrolidine-1-carbodithioate
SMILESO=C(CSC(=S)N1CCCC1)N1N=C(c2cccs2)CC1c1ccccc1
InChIInChI=1S/C20H21N3OS3/c24-19(14-27-20(25)22-10-4-5-11-22)23-17(15-7-2-1-3-8-15)13-16(21-23)18-9-6-12-26-18/h1-3,6-9,12,17H,4-5,10-11,13-14H2
InChIKeySFUIEHCWFYMPPB-UHFFFAOYSA-N
MW415.61 g/mol
LogP4.54
Rot. Bonds4

About [2-oxo-2-(3-phenyl-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl)ethyl] pyrrolidine-1-carbodithioate

[2-oxo-2-(3-phenyl-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl)ethyl] pyrrolidine-1-carbodithioate (PubChem CID 5277589) has the molecular formula C20H21N3OS3 and a molecular weight of 415.61 g/mol. Its IUPAC name is [2-oxo-2-(3-phenyl-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl)ethyl] pyrrolidine-1-carbodithioate.

Molecular Properties

Compound Name[2-oxo-2-(3-phenyl-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl)ethyl] pyrrolidine-1-carbodithioate
PubChem CID5277589
Molecular FormulaC20H21N3OS3
Molecular Weight415.61 g/mol
Exact Mass415.08
IUPAC Name[2-oxo-2-(3-phenyl-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl)ethyl] pyrrolidine-1-carbodithioate
SMILESO=C(CSC(=S)N1CCCC1)N1N=C(c2cccs2)CC1c1ccccc1
InChIInChI=1S/C20H21N3OS3/c24-19(14-27-20(25)22-10-4-5-11-22)23-17(15-7-2-1-3-8-15)13-16(21-23)18-9-6-12-26-18/h1-3,6-9,12,17H,4-5,10-11,13-14H2
InChIKeySFUIEHCWFYMPPB-UHFFFAOYSA-N
XLogP4.54
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.61
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(3-phenyl-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl)ethyl] pyrrolidine-1-carbodithioate?
The IUPAC name of [2-oxo-2-(3-phenyl-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl)ethyl] pyrrolidine-1-carbodithioate (CID 5277589) is [2-oxo-2-(3-phenyl-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl)ethyl] pyrrolidine-1-carbodithioate.
What is the SMILES notation for [2-oxo-2-(3-phenyl-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl)ethyl] pyrrolidine-1-carbodithioate?
The canonical SMILES for [2-oxo-2-(3-phenyl-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl)ethyl] pyrrolidine-1-carbodithioate is O=C(CSC(=S)N1CCCC1)N1N=C(c2cccs2)CC1c1ccccc1.
What is the InChIKey of [2-oxo-2-(3-phenyl-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl)ethyl] pyrrolidine-1-carbodithioate?
The InChIKey is SFUIEHCWFYMPPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3OS3/c24-19(14-27-20(25)22-10-4-5-11-22)23-17(15-7-2-1-3-8-15)13-16(21-23)18-9-6-12-26-18/h1-3,6-9,12,17H,4-5,10-11,13-14H2.
What are the key properties of [2-oxo-2-(3-phenyl-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl)ethyl] pyrrolidine-1-carbodithioate?
[2-oxo-2-(3-phenyl-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl)ethyl] pyrrolidine-1-carbodithioate has a molecular weight of 415.61 g/mol, XLogP of 4.54, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(3-phenyl-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl)ethyl] pyrrolidine-1-carbodithioate is sourced from PubChem (CID 5277589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).