[2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 3,4-dimethoxybenzoate

C22H20N2O5S2 — CID 16524971

IUPAC[2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 3,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)OCC(=O)N2N=C(c3cccs3)CC2c2cccs2)cc1OC
InChIInChI=1S/C22H20N2O5S2/c1-27-17-8-7-14(11-18(17)28-2)22(26)29-13-21(25)24-16(20-6-4-10-31-20)12-15(23-24)19-5-3-9-30-19/h3-11,16H,12-13H2,1-2H3
InChIKeyFRVBQBJGGRSXRL-UHFFFAOYSA-N
MW456.55 g/mol
LogP4.36
Rot. Bonds7

About [2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 3,4-dimethoxybenzoate

[2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 3,4-dimethoxybenzoate (PubChem CID 16524971) has the molecular formula C22H20N2O5S2 and a molecular weight of 456.55 g/mol. Its IUPAC name is [2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 3,4-dimethoxybenzoate.

Molecular Properties

Compound Name[2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 3,4-dimethoxybenzoate
PubChem CID16524971
Molecular FormulaC22H20N2O5S2
Molecular Weight456.55 g/mol
Exact Mass456.08
IUPAC Name[2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 3,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)OCC(=O)N2N=C(c3cccs3)CC2c2cccs2)cc1OC
InChIInChI=1S/C22H20N2O5S2/c1-27-17-8-7-14(11-18(17)28-2)22(26)29-13-21(25)24-16(20-6-4-10-31-20)12-15(23-24)19-5-3-9-30-19/h3-11,16H,12-13H2,1-2H3
InChIKeyFRVBQBJGGRSXRL-UHFFFAOYSA-N
XLogP4.36
TPSA77.43 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[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-(difluoromethoxy)-3-methoxybenzoate
CID 16503497
[2-[(3R)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-chlorobenzoate
CID 25442224
[2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 16522308
[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] thiophene-2-carboxylate
CID 16524127
[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] 2-(difluoromethoxy)-3-methoxybenzoate
CID 55326322
[2-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-hydroxy-5-methylbenzoate
CID 16512123
[2-[(3S)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] cyclopropanecarboxylate
CID 7873201
2-(3-acetylphenoxy)-1-[(3S)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 41061192
[2-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 7554159

Frequently Asked Questions

What is the IUPAC name of [2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 3,4-dimethoxybenzoate?
The IUPAC name of [2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 3,4-dimethoxybenzoate (CID 16524971) is [2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 3,4-dimethoxybenzoate.
What is the SMILES notation for [2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 3,4-dimethoxybenzoate?
The canonical SMILES for [2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 3,4-dimethoxybenzoate is COc1ccc(C(=O)OCC(=O)N2N=C(c3cccs3)CC2c2cccs2)cc1OC.
What is the InChIKey of [2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 3,4-dimethoxybenzoate?
The InChIKey is FRVBQBJGGRSXRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O5S2/c1-27-17-8-7-14(11-18(17)28-2)22(26)29-13-21(25)24-16(20-6-4-10-31-20)12-15(23-24)19-5-3-9-30-19/h3-11,16H,12-13H2,1-2H3.
What are the key properties of [2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 3,4-dimethoxybenzoate?
[2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 3,4-dimethoxybenzoate has a molecular weight of 456.55 g/mol, XLogP of 4.36, 7 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] 3,4-dimethoxybenzoate is sourced from PubChem (CID 16524971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).