[2-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-hydroxy-5-methylbenzoate

C25H24N2O6S — CID 16512123

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

[2-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-hydroxy-5-methylbenzoate (PubChem CID 16512123) has the molecular formula C25H24N2O6S and a molecular weight of 480.54 g/mol. Its IUPAC name is [2-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-hydroxy-5-methylbenzoate.

Molecular Properties

• Compound Name: [2-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-hydroxy-5-methylbenzoate
• PubChem CID: 16512123
• Molecular Formula: C25H24N2O6S
• Molecular Weight: 480.54 g/mol
• Exact Mass: 480.14
• IUPAC Name: [2-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-hydroxy-5-methylbenzoate
• SMILES: COc1ccc(C2CC(c3cccs3)=NN2C(=O)COC(=O)c2cc(C)ccc2O)cc1OC
• InChI: InChI=1S/C25H24N2O6S/c1-15-6-8-20(28)17(11-15)25(30)33-14-24(29)27-19(13-18(26-27)23-5-4-10-34-23)16-7-9-21(31-2)22(12-16)32-3/h4-12,19,28H,13-14H2,1-3H3
• InChIKey: AHORJAHRKDMCPL-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 97.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.54
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [2-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-hydroxy-5-methylbenzoate?

The IUPAC name of [2-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-hydroxy-5-methylbenzoate (CID 16512123) is [2-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-hydroxy-5-methylbenzoate.

What is the SMILES notation for [2-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-hydroxy-5-methylbenzoate?

The canonical SMILES for [2-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-hydroxy-5-methylbenzoate is COc1ccc(C2CC(c3cccs3)=NN2C(=O)COC(=O)c2cc(C)ccc2O)cc1OC.

What is the InChIKey of [2-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-hydroxy-5-methylbenzoate?

The InChIKey is AHORJAHRKDMCPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O6S/c1-15-6-8-20(28)17(11-15)25(30)33-14-24(29)27-19(13-18(26-27)23-5-4-10-34-23)16-7-9-21(31-2)22(12-16)32-3/h4-12,19,28H,13-14H2,1-3H3.

What are the key properties of [2-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-hydroxy-5-methylbenzoate?

[2-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-hydroxy-5-methylbenzoate has a molecular weight of 480.54 g/mol, XLogP of 4.31, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-hydroxy-5-methylbenzoate is sourced from PubChem (CID 16512123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).