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

C22H20N2O6S — CID 16523440

IUPAC[2-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)OCC(=O)N2N=C(c3cccs3)CC2c2ccco2)c(OC)c1
InChIInChI=1S/C22H20N2O6S/c1-27-14-7-8-15(19(11-14)28-2)22(26)30-13-21(25)24-17(18-5-3-9-29-18)12-16(23-24)20-6-4-10-31-20/h3-11,17H,12-13H2,1-2H3
InChIKeyQDRDIMIYOHKWBY-UHFFFAOYSA-N
MW440.48 g/mol
LogP3.89
Rot. Bonds7

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

[2-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2,4-dimethoxybenzoate (PubChem CID 16523440) has the molecular formula C22H20N2O6S and a molecular weight of 440.48 g/mol. Its IUPAC name is [2-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2,4-dimethoxybenzoate.

Molecular Properties

Compound Name[2-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2,4-dimethoxybenzoate
PubChem CID16523440
Molecular FormulaC22H20N2O6S
Molecular Weight440.48 g/mol
Exact Mass440.10
IUPAC Name[2-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)OCC(=O)N2N=C(c3cccs3)CC2c2ccco2)c(OC)c1
InChIInChI=1S/C22H20N2O6S/c1-27-14-7-8-15(19(11-14)28-2)22(26)30-13-21(25)24-17(18-5-3-9-29-18)12-16(23-24)20-6-4-10-31-20/h3-11,17H,12-13H2,1-2H3
InChIKeyQDRDIMIYOHKWBY-UHFFFAOYSA-N
XLogP3.89
TPSA90.57 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.48
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[2-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate
CID 16529481
[2-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
CID 16528257
2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(3S)-3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 40898138
[2-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 5-methylpyrazine-2-carboxylate
CID 16524466
[(3R)-3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-(3-methoxyphenyl)methanone
CID 7186195
[2-[3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-methoxy-4-methylbenzoate
CID 43015645
[2-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 55317113
[2-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
CID 16508982
2-chloro-1-[(3R)-3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 7128484
[2-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-(3,5-dimethylpyrazol-1-yl)acetate
CID 55449611
[2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-methoxybenzoate
CID 16540321
[2-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate
CID 17425565

Frequently Asked Questions

What is the IUPAC name of [2-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2,4-dimethoxybenzoate?
The IUPAC name of [2-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2,4-dimethoxybenzoate (CID 16523440) is [2-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2,4-dimethoxybenzoate.
What is the SMILES notation for [2-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2,4-dimethoxybenzoate?
The canonical SMILES for [2-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2,4-dimethoxybenzoate is COc1ccc(C(=O)OCC(=O)N2N=C(c3cccs3)CC2c2ccco2)c(OC)c1.
What is the InChIKey of [2-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2,4-dimethoxybenzoate?
The InChIKey is QDRDIMIYOHKWBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O6S/c1-27-14-7-8-15(19(11-14)28-2)22(26)30-13-21(25)24-17(18-5-3-9-29-18)12-16(23-24)20-6-4-10-31-20/h3-11,17H,12-13H2,1-2H3.
What are the key properties of [2-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2,4-dimethoxybenzoate?
[2-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2,4-dimethoxybenzoate has a molecular weight of 440.48 g/mol, XLogP of 3.89, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2,4-dimethoxybenzoate is sourced from PubChem (CID 16523440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).