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

C21H23N3OS3 — CID 5270944

IUPAC[2-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] pyrrolidine-1-carbodithioate
SMILESCc1ccc(C2CC(c3cccs3)=NN2C(=O)CSC(=S)N2CCCC2)cc1
InChIInChI=1S/C21H23N3OS3/c1-15-6-8-16(9-7-15)18-13-17(19-5-4-12-27-19)22-24(18)20(25)14-28-21(26)23-10-2-3-11-23/h4-9,12,18H,2-3,10-11,13-14H2,1H3
InChIKeySDLLYTRBUXKMAV-UHFFFAOYSA-N
MW429.64 g/mol
LogP4.85
Rot. Bonds4

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

[2-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] pyrrolidine-1-carbodithioate (PubChem CID 5270944) has the molecular formula C21H23N3OS3 and a molecular weight of 429.64 g/mol. Its IUPAC name is [2-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] pyrrolidine-1-carbodithioate.

Molecular Properties

Compound Name[2-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] pyrrolidine-1-carbodithioate
PubChem CID5270944
Molecular FormulaC21H23N3OS3
Molecular Weight429.64 g/mol
Exact Mass429.10
IUPAC Name[2-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] pyrrolidine-1-carbodithioate
SMILESCc1ccc(C2CC(c3cccs3)=NN2C(=O)CSC(=S)N2CCCC2)cc1
InChIInChI=1S/C21H23N3OS3/c1-15-6-8-16(9-7-15)18-13-17(19-5-4-12-27-19)22-24(18)20(25)14-28-21(26)23-10-2-3-11-23/h4-9,12,18H,2-3,10-11,13-14H2,1H3
InChIKeySDLLYTRBUXKMAV-UHFFFAOYSA-N
XLogP4.85
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.64
LogP ≤ 54.85
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-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] pyrrolidine-1-carbodithioate?
The IUPAC name of [2-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] pyrrolidine-1-carbodithioate (CID 5270944) is [2-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] pyrrolidine-1-carbodithioate.
What is the SMILES notation for [2-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] pyrrolidine-1-carbodithioate?
The canonical SMILES for [2-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] pyrrolidine-1-carbodithioate is Cc1ccc(C2CC(c3cccs3)=NN2C(=O)CSC(=S)N2CCCC2)cc1.
What is the InChIKey of [2-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] pyrrolidine-1-carbodithioate?
The InChIKey is SDLLYTRBUXKMAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3OS3/c1-15-6-8-16(9-7-15)18-13-17(19-5-4-12-27-19)22-24(18)20(25)14-28-21(26)23-10-2-3-11-23/h4-9,12,18H,2-3,10-11,13-14H2,1H3.
What are the key properties of [2-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] pyrrolidine-1-carbodithioate?
[2-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] pyrrolidine-1-carbodithioate has a molecular weight of 429.64 g/mol, XLogP of 4.85, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] pyrrolidine-1-carbodithioate is sourced from PubChem (CID 5270944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).