[2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate

C21H16N2O5S2 — CID 16522308

IUPAC[2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
SMILESO=C(OCC(=O)N1N=C(c2cccs2)CC1c1cccs1)c1ccc2c(c1)OCO2
InChIInChI=1S/C21H16N2O5S2/c24-20(11-26-21(25)13-5-6-16-17(9-13)28-12-27-16)23-15(19-4-2-8-30-19)10-14(22-23)18-3-1-7-29-18/h1-9,15H,10-12H2
InChIKeyBPMASSYVYRXDRH-UHFFFAOYSA-N
MW440.50 g/mol
LogP4.07
Rot. Bonds5

About [2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate

[2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate (PubChem CID 16522308) has the molecular formula C21H16N2O5S2 and a molecular weight of 440.50 g/mol. Its IUPAC name is [2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Name[2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
PubChem CID16522308
Molecular FormulaC21H16N2O5S2
Molecular Weight440.50 g/mol
Exact Mass440.05
IUPAC Name[2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
SMILESO=C(OCC(=O)N1N=C(c2cccs2)CC1c1cccs1)c1ccc2c(c1)OCO2
InChIInChI=1S/C21H16N2O5S2/c24-20(11-26-21(25)13-5-6-16-17(9-13)28-12-27-16)23-15(19-4-2-8-30-19)10-14(22-23)18-3-1-7-29-18/h1-9,15H,10-12H2
InChIKeyBPMASSYVYRXDRH-UHFFFAOYSA-N
XLogP4.07
TPSA77.43 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate with MolForge

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Related Compounds

[2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 3,4-dimethoxybenzoate
CID 16524971
[2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] thiophene-2-carboxylate
CID 16524127
[2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 4-ethoxy-3-methoxybenzoate
CID 16516076
[2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 4-(carbamoylamino)benzoate
CID 42984190
[2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 16505935
[2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate
CID 16503497
[2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 5-chlorothiophene-2-carboxylate
CID 42984143
2-amino-1-[3-(1,3-benzodioxol-5-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 42795720
[2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 1-benzofuran-2-carboxylate
CID 16502968
[2-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 7554159
2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 41294078
[2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 4-chloro-1H-pyrrole-2-carboxylate
CID 18267340

Frequently Asked Questions

What is the IUPAC name of [2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate?
The IUPAC name of [2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate (CID 16522308) is [2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for [2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate?
The canonical SMILES for [2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate is O=C(OCC(=O)N1N=C(c2cccs2)CC1c1cccs1)c1ccc2c(c1)OCO2.
What is the InChIKey of [2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate?
The InChIKey is BPMASSYVYRXDRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O5S2/c24-20(11-26-21(25)13-5-6-16-17(9-13)28-12-27-16)23-15(19-4-2-8-30-19)10-14(22-23)18-3-1-7-29-18/h1-9,15H,10-12H2.
What are the key properties of [2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate?
[2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate has a molecular weight of 440.50 g/mol, XLogP of 4.07, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 16522308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).