ethyl 2-[2-[(3S)-2-benzoyl-5-thiophen-2-yl-3,4-dihydropyrazol-3-yl]phenoxy]acetate

C24H22N2O4S — CID 40958188

IUPACethyl 2-[2-[(3S)-2-benzoyl-5-thiophen-2-yl-3,4-dihydropyrazol-3-yl]phenoxy]acetate
SMILESCCOC(=O)COc1ccccc1[C@@H]1CC(c2cccs2)=NN1C(=O)c1ccccc1
InChIInChI=1S/C24H22N2O4S/c1-2-29-23(27)16-30-21-12-7-6-11-18(21)20-15-19(22-13-8-14-31-22)25-26(20)24(28)17-9-4-3-5-10-17/h3-14,20H,2,15-16H2,1H3/t20-/m0/s1
InChIKeyLUMRERCINMCUMH-FQEVSTJZSA-N
MW434.52 g/mol
LogP4.68
Rot. Bonds7

About ethyl 2-[2-[(3S)-2-benzoyl-5-thiophen-2-yl-3,4-dihydropyrazol-3-yl]phenoxy]acetate

ethyl 2-[2-[(3S)-2-benzoyl-5-thiophen-2-yl-3,4-dihydropyrazol-3-yl]phenoxy]acetate (PubChem CID 40958188) has the molecular formula C24H22N2O4S and a molecular weight of 434.52 g/mol. Its IUPAC name is ethyl 2-[2-[(3S)-2-benzoyl-5-thiophen-2-yl-3,4-dihydropyrazol-3-yl]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[(3S)-2-benzoyl-5-thiophen-2-yl-3,4-dihydropyrazol-3-yl]phenoxy]acetate
PubChem CID40958188
Molecular FormulaC24H22N2O4S
Molecular Weight434.52 g/mol
Exact Mass434.13
IUPAC Nameethyl 2-[2-[(3S)-2-benzoyl-5-thiophen-2-yl-3,4-dihydropyrazol-3-yl]phenoxy]acetate
SMILESCCOC(=O)COc1ccccc1[C@@H]1CC(c2cccs2)=NN1C(=O)c1ccccc1
InChIInChI=1S/C24H22N2O4S/c1-2-29-23(27)16-30-21-12-7-6-11-18(21)20-15-19(22-13-8-14-31-22)25-26(20)24(28)17-9-4-3-5-10-17/h3-14,20H,2,15-16H2,1H3/t20-/m0/s1
InChIKeyLUMRERCINMCUMH-FQEVSTJZSA-N
XLogP4.68
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[2-[(3S)-2-benzoyl-5-thiophen-2-yl-3,4-dihydropyrazol-3-yl]phenoxy]acetate with MolForge

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Related Compounds

[(3R)-3-(2-hydroxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-phenylmethanone
CID 7393554
ethyl 2-[2-[(3R)-5-(4-methoxyphenyl)-2-(thiophene-2-carbonyl)-3,4-dihydropyrazol-3-yl]phenoxy]acetate
CID 41092635
ethyl 2-[2-[(3R)-2-(furan-2-carbonyl)-5-phenyl-3,4-dihydropyrazol-3-yl]phenoxy]acetate
CID 7172802
ethyl 2-[2-[2-(furan-2-carbonyl)-5-phenyl-3,4-dihydropyrazol-3-yl]phenoxy]acetate
CID 2973260
2-[2-[(3R)-2-benzoyl-5-phenyl-3,4-dihydropyrazol-3-yl]phenoxy]acetohydrazide
CID 41130391
2-[2-[(3R)-2-benzoyl-5-phenyl-3,4-dihydropyrazol-3-yl]phenoxy]-1-pyrrolidin-1-ylethanone
CID 100706177
[(3R)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-phenylmethanone
CID 1293286
2-[2-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]benzonitrile
CID 9391026
(4-methoxyphenyl)-[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]methanone
CID 16660422
1-[(3R)-3-(2,3-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 7099519
1-[(3S)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]propan-1-one
CID 972271
1-[2-[3-(2-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-methyl-3-propan-2-ylurea
CID 46138886

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[(3S)-2-benzoyl-5-thiophen-2-yl-3,4-dihydropyrazol-3-yl]phenoxy]acetate?
The IUPAC name of ethyl 2-[2-[(3S)-2-benzoyl-5-thiophen-2-yl-3,4-dihydropyrazol-3-yl]phenoxy]acetate (CID 40958188) is ethyl 2-[2-[(3S)-2-benzoyl-5-thiophen-2-yl-3,4-dihydropyrazol-3-yl]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[2-[(3S)-2-benzoyl-5-thiophen-2-yl-3,4-dihydropyrazol-3-yl]phenoxy]acetate?
The canonical SMILES for ethyl 2-[2-[(3S)-2-benzoyl-5-thiophen-2-yl-3,4-dihydropyrazol-3-yl]phenoxy]acetate is CCOC(=O)COc1ccccc1[C@@H]1CC(c2cccs2)=NN1C(=O)c1ccccc1.
What is the InChIKey of ethyl 2-[2-[(3S)-2-benzoyl-5-thiophen-2-yl-3,4-dihydropyrazol-3-yl]phenoxy]acetate?
The InChIKey is LUMRERCINMCUMH-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H22N2O4S/c1-2-29-23(27)16-30-21-12-7-6-11-18(21)20-15-19(22-13-8-14-31-22)25-26(20)24(28)17-9-4-3-5-10-17/h3-14,20H,2,15-16H2,1H3/t20-/m0/s1.
What are the key properties of ethyl 2-[2-[(3S)-2-benzoyl-5-thiophen-2-yl-3,4-dihydropyrazol-3-yl]phenoxy]acetate?
ethyl 2-[2-[(3S)-2-benzoyl-5-thiophen-2-yl-3,4-dihydropyrazol-3-yl]phenoxy]acetate has a molecular weight of 434.52 g/mol, XLogP of 4.68, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[(3S)-2-benzoyl-5-thiophen-2-yl-3,4-dihydropyrazol-3-yl]phenoxy]acetate is sourced from PubChem (CID 40958188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).