[2-[(3S)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] cyclopropanecarboxylate

C21H22N2O5S — CID 7873201

IUPAC[2-[(3S)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] cyclopropanecarboxylate
SMILESCOc1ccc([C@@H]2CC(c3cccs3)=NN2C(=O)COC(=O)C2CC2)cc1OC
InChIInChI=1S/C21H22N2O5S/c1-26-17-8-7-14(10-18(17)27-2)16-11-15(19-4-3-9-29-19)22-23(16)20(24)12-28-21(25)13-5-6-13/h3-4,7-10,13,16H,5-6,11-12H2,1-2H3/t16-/m0/s1
InChIKeyJBGOEZHJKLQUKF-INIZCTEOSA-N
MW414.48 g/mol
LogP3.40
Rot. Bonds7

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

[2-[(3S)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] cyclopropanecarboxylate (PubChem CID 7873201) has the molecular formula C21H22N2O5S and a molecular weight of 414.48 g/mol. Its IUPAC name is [2-[(3S)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] cyclopropanecarboxylate.

Molecular Properties

Compound Name[2-[(3S)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] cyclopropanecarboxylate
PubChem CID7873201
Molecular FormulaC21H22N2O5S
Molecular Weight414.48 g/mol
Exact Mass414.12
IUPAC Name[2-[(3S)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] cyclopropanecarboxylate
SMILESCOc1ccc([C@@H]2CC(c3cccs3)=NN2C(=O)COC(=O)C2CC2)cc1OC
InChIInChI=1S/C21H22N2O5S/c1-26-17-8-7-14(10-18(17)27-2)16-11-15(19-4-3-9-29-19)22-23(16)20(24)12-28-21(25)13-5-6-13/h3-4,7-10,13,16H,5-6,11-12H2,1-2H3/t16-/m0/s1
InChIKeyJBGOEZHJKLQUKF-INIZCTEOSA-N
XLogP3.40
TPSA77.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-phenylsulfanylacetate
CID 55326010
[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-(2-methyl-1,3-thiazol-4-yl)acetate
CID 42979398
1-[(3S)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-morpholin-4-ylethanone
CID 31339043
[2-[(3R)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-chlorobenzoate
CID 25442224
[2-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-(3-fluorophenoxy)acetate
CID 55317387
N-[2-[(3S)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-2-methoxy-N-methylacetamide
CID 93131138
1-[(3R)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-(4-methylpiperidin-1-ium-1-yl)ethanone
CID 8543490
2-(3-acetylphenoxy)-1-[(3S)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 41061192
2-(benzotriazol-1-yloxy)-1-[(3R)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 31323203
2-[[2-[(3S)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]amino]-N-methylacetamide
CID 8772272
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[(3R)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 25351290

Frequently Asked Questions

What is the IUPAC name of [2-[(3S)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] cyclopropanecarboxylate?
The IUPAC name of [2-[(3S)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] cyclopropanecarboxylate (CID 7873201) is [2-[(3S)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] cyclopropanecarboxylate.
What is the SMILES notation for [2-[(3S)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] cyclopropanecarboxylate?
The canonical SMILES for [2-[(3S)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] cyclopropanecarboxylate is COc1ccc([C@@H]2CC(c3cccs3)=NN2C(=O)COC(=O)C2CC2)cc1OC.
What is the InChIKey of [2-[(3S)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] cyclopropanecarboxylate?
The InChIKey is JBGOEZHJKLQUKF-INIZCTEOSA-N. The full InChI is InChI=1S/C21H22N2O5S/c1-26-17-8-7-14(10-18(17)27-2)16-11-15(19-4-3-9-29-19)22-23(16)20(24)12-28-21(25)13-5-6-13/h3-4,7-10,13,16H,5-6,11-12H2,1-2H3/t16-/m0/s1.
What are the key properties of [2-[(3S)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] cyclopropanecarboxylate?
[2-[(3S)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] cyclopropanecarboxylate has a molecular weight of 414.48 g/mol, XLogP of 3.40, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3S)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] cyclopropanecarboxylate is sourced from PubChem (CID 7873201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).