N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2,4-dimethylphenyl)-3-thiophen-2-ylpyrazole-5-carboxamide

C26H27N3O3S — CID 5031868

About N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2,4-dimethylphenyl)-3-thiophen-2-ylpyrazole-5-carboxamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2,4-dimethylphenyl)-3-thiophen-2-ylpyrazole-5-carboxamide (PubChem CID 5031868) has the molecular formula C26H27N3O3S and a molecular weight of 461.59 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2,4-dimethylphenyl)-3-thiophen-2-ylpyrazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2,4-dimethylphenyl)-3-thiophen-2-ylpyrazole-5-carboxamide
• PubChem CID: 5031868
• Molecular Formula: C26H27N3O3S
• Molecular Weight: 461.59 g/mol
• Exact Mass: 461.18
• IUPAC Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2,4-dimethylphenyl)-3-thiophen-2-ylpyrazole-5-carboxamide
• SMILES: COc1ccc(CCNC(=O)c2cc(-c3cccs3)nn2-c2ccc(C)cc2C)cc1OC
• InChI: InChI=1S/C26H27N3O3S/c1-17-7-9-21(18(2)14-17)29-22(16-20(28-29)25-6-5-13-33-25)26(30)27-12-11-19-8-10-23(31-3)24(15-19)32-4/h5-10,13-16H,11-12H2,1-4H3,(H,27,30)
• InChIKey: ZFAIYCSBKVHZRF-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 65.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.59
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2,4-dimethylphenyl)-3-thiophen-2-ylpyrazole-5-carboxamide?

The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2,4-dimethylphenyl)-3-thiophen-2-ylpyrazole-5-carboxamide (CID 5031868) is N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2,4-dimethylphenyl)-3-thiophen-2-ylpyrazole-5-carboxamide.

What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2,4-dimethylphenyl)-3-thiophen-2-ylpyrazole-5-carboxamide?

The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2,4-dimethylphenyl)-3-thiophen-2-ylpyrazole-5-carboxamide is COc1ccc(CCNC(=O)c2cc(-c3cccs3)nn2-c2ccc(C)cc2C)cc1OC.

What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2,4-dimethylphenyl)-3-thiophen-2-ylpyrazole-5-carboxamide?

The InChIKey is ZFAIYCSBKVHZRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O3S/c1-17-7-9-21(18(2)14-17)29-22(16-20(28-29)25-6-5-13-33-25)26(30)27-12-11-19-8-10-23(31-3)24(15-19)32-4/h5-10,13-16H,11-12H2,1-4H3,(H,27,30).

What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2,4-dimethylphenyl)-3-thiophen-2-ylpyrazole-5-carboxamide?

N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2,4-dimethylphenyl)-3-thiophen-2-ylpyrazole-5-carboxamide has a molecular weight of 461.59 g/mol, XLogP of 5.21, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2,4-dimethylphenyl)-3-thiophen-2-ylpyrazole-5-carboxamide is sourced from PubChem (CID 5031868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).