[2-[(3R)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-chlorobenzoate

C24H21ClN2O5S — CID 25442224

IUPAC[2-[(3R)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-chlorobenzoate
SMILESCOc1ccc([C@H]2CC(c3cccs3)=NN2C(=O)COC(=O)c2cccc(Cl)c2)cc1OC
InChIInChI=1S/C24H21ClN2O5S/c1-30-20-9-8-15(12-21(20)31-2)19-13-18(22-7-4-10-33-22)26-27(19)23(28)14-32-24(29)16-5-3-6-17(25)11-16/h3-12,19H,13-14H2,1-2H3/t19-/m1/s1
InChIKeyYRYGUARSVKDWHU-LJQANCHMSA-N
MW484.96 g/mol
LogP4.95
Rot. Bonds7

About [2-[(3R)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-chlorobenzoate

[2-[(3R)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-chlorobenzoate (PubChem CID 25442224) has the molecular formula C24H21ClN2O5S and a molecular weight of 484.96 g/mol. Its IUPAC name is [2-[(3R)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-chlorobenzoate.

Molecular Properties

Compound Name[2-[(3R)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-chlorobenzoate
PubChem CID25442224
Molecular FormulaC24H21ClN2O5S
Molecular Weight484.96 g/mol
Exact Mass484.09
IUPAC Name[2-[(3R)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-chlorobenzoate
SMILESCOc1ccc([C@H]2CC(c3cccs3)=NN2C(=O)COC(=O)c2cccc(Cl)c2)cc1OC
InChIInChI=1S/C24H21ClN2O5S/c1-30-20-9-8-15(12-21(20)31-2)19-13-18(22-7-4-10-33-22)26-27(19)23(28)14-32-24(29)16-5-3-6-17(25)11-16/h3-12,19H,13-14H2,1-2H3/t19-/m1/s1
InChIKeyYRYGUARSVKDWHU-LJQANCHMSA-N
XLogP4.95
TPSA77.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.96
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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-[(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-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-hydroxy-5-methylbenzoate
CID 16512123
[2-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 4001144
[(3R)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-phenylmethanone
CID 1293286
[2-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-phenylsulfanylacetate
CID 55326010
[2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 4-ethoxy-3-methoxybenzoate
CID 16516076
[2-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
CID 3988191
[2-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-(3-fluorophenoxy)acetate
CID 55317387
6-chloro-3-[2-[(3S)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,3-benzoxazol-2-one
CID 41146933
[2-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-(2-methyl-1,3-thiazol-4-yl)acetate
CID 42979398

Frequently Asked Questions

What is the IUPAC name of [2-[(3R)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-chlorobenzoate?
The IUPAC name of [2-[(3R)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-chlorobenzoate (CID 25442224) is [2-[(3R)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-chlorobenzoate.
What is the SMILES notation for [2-[(3R)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-chlorobenzoate?
The canonical SMILES for [2-[(3R)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-chlorobenzoate is COc1ccc([C@H]2CC(c3cccs3)=NN2C(=O)COC(=O)c2cccc(Cl)c2)cc1OC.
What is the InChIKey of [2-[(3R)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-chlorobenzoate?
The InChIKey is YRYGUARSVKDWHU-LJQANCHMSA-N. The full InChI is InChI=1S/C24H21ClN2O5S/c1-30-20-9-8-15(12-21(20)31-2)19-13-18(22-7-4-10-33-22)26-27(19)23(28)14-32-24(29)16-5-3-6-17(25)11-16/h3-12,19H,13-14H2,1-2H3/t19-/m1/s1.
What are the key properties of [2-[(3R)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-chlorobenzoate?
[2-[(3R)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-chlorobenzoate has a molecular weight of 484.96 g/mol, XLogP of 4.95, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3R)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-chlorobenzoate is sourced from PubChem (CID 25442224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).