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

C20H20FN3OS3 — CID 5270942

IUPAC[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] pyrrolidine-1-carbodithioate
SMILESO=C(CSC(=S)N1CCCC1)N1N=C(c2cccs2)CC1c1ccc(F)cc1
InChIInChI=1S/C20H20FN3OS3/c21-15-7-5-14(6-8-15)17-12-16(18-4-3-11-27-18)22-24(17)19(25)13-28-20(26)23-9-1-2-10-23/h3-8,11,17H,1-2,9-10,12-13H2
InChIKeySJKAFIMFJROESH-UHFFFAOYSA-N
MW433.60 g/mol
LogP4.68
Rot. Bonds4

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

[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] pyrrolidine-1-carbodithioate (PubChem CID 5270942) has the molecular formula C20H20FN3OS3 and a molecular weight of 433.60 g/mol. Its IUPAC name is [2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] pyrrolidine-1-carbodithioate.

Molecular Properties

Compound Name[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] pyrrolidine-1-carbodithioate
PubChem CID5270942
Molecular FormulaC20H20FN3OS3
Molecular Weight433.60 g/mol
Exact Mass433.08
IUPAC Name[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] pyrrolidine-1-carbodithioate
SMILESO=C(CSC(=S)N1CCCC1)N1N=C(c2cccs2)CC1c1ccc(F)cc1
InChIInChI=1S/C20H20FN3OS3/c21-15-7-5-14(6-8-15)17-12-16(18-4-3-11-27-18)22-24(17)19(25)13-28-20(26)23-9-1-2-10-23/h3-8,11,17H,1-2,9-10,12-13H2
InChIKeySJKAFIMFJROESH-UHFFFAOYSA-N
XLogP4.68
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.60
LogP ≤ 54.68
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-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] pyrrolidine-1-carbodithioate?
The IUPAC name of [2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] pyrrolidine-1-carbodithioate (CID 5270942) is [2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] pyrrolidine-1-carbodithioate.
What is the SMILES notation for [2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] pyrrolidine-1-carbodithioate?
The canonical SMILES for [2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] pyrrolidine-1-carbodithioate is O=C(CSC(=S)N1CCCC1)N1N=C(c2cccs2)CC1c1ccc(F)cc1.
What is the InChIKey of [2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] pyrrolidine-1-carbodithioate?
The InChIKey is SJKAFIMFJROESH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3OS3/c21-15-7-5-14(6-8-15)17-12-16(18-4-3-11-27-18)22-24(17)19(25)13-28-20(26)23-9-1-2-10-23/h3-8,11,17H,1-2,9-10,12-13H2.
What are the key properties of [2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] pyrrolidine-1-carbodithioate?
[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] pyrrolidine-1-carbodithioate has a molecular weight of 433.60 g/mol, XLogP of 4.68, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] pyrrolidine-1-carbodithioate is sourced from PubChem (CID 5270942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).