[2-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate

C30H29N3O5S — CID 3988191

About [2-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate

[2-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate (PubChem CID 3988191) has the molecular formula C30H29N3O5S and a molecular weight of 543.65 g/mol. Its IUPAC name is [2-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate.

Molecular Properties

• Compound Name: [2-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
• PubChem CID: 3988191
• Molecular Formula: C30H29N3O5S
• Molecular Weight: 543.65 g/mol
• Exact Mass: 543.18
• IUPAC Name: [2-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
• SMILES: COc1ccc(C2CC(c3cccs3)=NN2C(=O)COC(=O)c2cc(C)n(-c3ccccc3)c2C)cc1OC
• InChI: InChI=1S/C30H29N3O5S/c1-19-15-23(20(2)32(19)22-9-6-5-7-10-22)30(35)38-18-29(34)33-25(17-24(31-33)28-11-8-14-39-28)21-12-13-26(36-3)27(16-21)37-4/h5-16,25H,17-18H2,1-4H3
• InChIKey: DXWLXXRLSLEDKO-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 82.36 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.65
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate?

The IUPAC name of [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) is [2-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate.

What is the SMILES notation for [2-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate?

The canonical SMILES for [2-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate is COc1ccc(C2CC(c3cccs3)=NN2C(=O)COC(=O)c2cc(C)n(-c3ccccc3)c2C)cc1OC.

What is the InChIKey of [2-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate?

The InChIKey is DXWLXXRLSLEDKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N3O5S/c1-19-15-23(20(2)32(19)22-9-6-5-7-10-22)30(35)38-18-29(34)33-25(17-24(31-33)28-11-8-14-39-28)21-12-13-26(36-3)27(16-21)37-4/h5-16,25H,17-18H2,1-4H3.

What are the key properties of [2-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate?

[2-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate has a molecular weight of 543.65 g/mol, XLogP of 5.71, 8 rotatable bonds, 0 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] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate is sourced from PubChem (CID 3988191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).