ethyl 2-[4-[(3S)-3-(furan-2-yl)-2-(thiophene-2-carbonyl)-3,4-dihydropyrazol-5-yl]phenoxy]acetate

C22H20N2O5S — CID 41029660

IUPACethyl 2-[4-[(3S)-3-(furan-2-yl)-2-(thiophene-2-carbonyl)-3,4-dihydropyrazol-5-yl]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(C2=NN(C(=O)c3cccs3)[C@H](c3ccco3)C2)cc1
InChIInChI=1S/C22H20N2O5S/c1-2-27-21(25)14-29-16-9-7-15(8-10-16)17-13-18(19-5-3-11-28-19)24(23-17)22(26)20-6-4-12-30-20/h3-12,18H,2,13-14H2,1H3/t18-/m0/s1
InChIKeyLETHFOOVIXDPPX-SFHVURJKSA-N
MW424.48 g/mol
LogP4.27
Rot. Bonds7

About ethyl 2-[4-[(3S)-3-(furan-2-yl)-2-(thiophene-2-carbonyl)-3,4-dihydropyrazol-5-yl]phenoxy]acetate

ethyl 2-[4-[(3S)-3-(furan-2-yl)-2-(thiophene-2-carbonyl)-3,4-dihydropyrazol-5-yl]phenoxy]acetate (PubChem CID 41029660) has the molecular formula C22H20N2O5S and a molecular weight of 424.48 g/mol. Its IUPAC name is ethyl 2-[4-[(3S)-3-(furan-2-yl)-2-(thiophene-2-carbonyl)-3,4-dihydropyrazol-5-yl]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[(3S)-3-(furan-2-yl)-2-(thiophene-2-carbonyl)-3,4-dihydropyrazol-5-yl]phenoxy]acetate
PubChem CID41029660
Molecular FormulaC22H20N2O5S
Molecular Weight424.48 g/mol
Exact Mass424.11
IUPAC Nameethyl 2-[4-[(3S)-3-(furan-2-yl)-2-(thiophene-2-carbonyl)-3,4-dihydropyrazol-5-yl]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(C2=NN(C(=O)c3cccs3)[C@H](c3ccco3)C2)cc1
InChIInChI=1S/C22H20N2O5S/c1-2-27-21(25)14-29-16-9-7-15(8-10-16)17-13-18(19-5-3-11-28-19)24(23-17)22(26)20-6-4-12-30-20/h3-12,18H,2,13-14H2,1H3/t18-/m0/s1
InChIKeyLETHFOOVIXDPPX-SFHVURJKSA-N
XLogP4.27
TPSA81.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[4-[(3S)-3-(furan-2-yl)-2-(thiophene-2-carbonyl)-3,4-dihydropyrazol-5-yl]phenoxy]acetate with MolForge

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Related Compounds

N-[4-[(3R)-3-(furan-2-yl)-2-(thiophene-2-carbonyl)-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
CID 1244779
ethyl 2-[2-[(3R)-5-(4-methoxyphenyl)-2-(thiophene-2-carbonyl)-3,4-dihydropyrazol-3-yl]phenoxy]acetate
CID 41092635
1-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-methoxyphenoxy)ethanone
CID 7865713
[2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] thiophene-2-carboxylate
CID 16524163
1-[4-[2-[(3R)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]phenyl]propan-1-one
CID 8604797
1-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[4-(1,3,4-oxadiazol-2-yl)phenoxy]ethanone
CID 16600636
4-[2-[(3R)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]benzamide
CID 7931449
ethyl 2-[2-[(3R)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanylacetate
CID 8604632
2-(4-acetylphenoxy)-1-[(3R)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 7763879
2-(3,4-dimethylphenoxy)-1-[3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 18208234
[2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 4246275
N-[4-[2-[(3R)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]phenyl]furan-2-carboxamide
CID 40943336

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(3S)-3-(furan-2-yl)-2-(thiophene-2-carbonyl)-3,4-dihydropyrazol-5-yl]phenoxy]acetate?
The IUPAC name of ethyl 2-[4-[(3S)-3-(furan-2-yl)-2-(thiophene-2-carbonyl)-3,4-dihydropyrazol-5-yl]phenoxy]acetate (CID 41029660) is ethyl 2-[4-[(3S)-3-(furan-2-yl)-2-(thiophene-2-carbonyl)-3,4-dihydropyrazol-5-yl]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[4-[(3S)-3-(furan-2-yl)-2-(thiophene-2-carbonyl)-3,4-dihydropyrazol-5-yl]phenoxy]acetate?
The canonical SMILES for ethyl 2-[4-[(3S)-3-(furan-2-yl)-2-(thiophene-2-carbonyl)-3,4-dihydropyrazol-5-yl]phenoxy]acetate is CCOC(=O)COc1ccc(C2=NN(C(=O)c3cccs3)[C@H](c3ccco3)C2)cc1.
What is the InChIKey of ethyl 2-[4-[(3S)-3-(furan-2-yl)-2-(thiophene-2-carbonyl)-3,4-dihydropyrazol-5-yl]phenoxy]acetate?
The InChIKey is LETHFOOVIXDPPX-SFHVURJKSA-N. The full InChI is InChI=1S/C22H20N2O5S/c1-2-27-21(25)14-29-16-9-7-15(8-10-16)17-13-18(19-5-3-11-28-19)24(23-17)22(26)20-6-4-12-30-20/h3-12,18H,2,13-14H2,1H3/t18-/m0/s1.
What are the key properties of ethyl 2-[4-[(3S)-3-(furan-2-yl)-2-(thiophene-2-carbonyl)-3,4-dihydropyrazol-5-yl]phenoxy]acetate?
ethyl 2-[4-[(3S)-3-(furan-2-yl)-2-(thiophene-2-carbonyl)-3,4-dihydropyrazol-5-yl]phenoxy]acetate has a molecular weight of 424.48 g/mol, XLogP of 4.27, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[(3S)-3-(furan-2-yl)-2-(thiophene-2-carbonyl)-3,4-dihydropyrazol-5-yl]phenoxy]acetate is sourced from PubChem (CID 41029660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).