1-benzyl-3-methyl-N-[2-(2-methylanilino)-2-oxoethyl]-N-propylthieno[3,2-d]pyrazole-5-carboxamide

C26H28N4O2S — CID 38676792

About 1-benzyl-3-methyl-N-[2-(2-methylanilino)-2-oxoethyl]-N-propylthieno[3,2-d]pyrazole-5-carboxamide

1-benzyl-3-methyl-N-[2-(2-methylanilino)-2-oxoethyl]-N-propylthieno[3,2-d]pyrazole-5-carboxamide (PubChem CID 38676792) has the molecular formula C26H28N4O2S and a molecular weight of 460.60 g/mol. Its IUPAC name is 1-benzyl-3-methyl-N-[2-(2-methylanilino)-2-oxoethyl]-N-propylthieno[3,2-d]pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: 1-benzyl-3-methyl-N-[2-(2-methylanilino)-2-oxoethyl]-N-propylthieno[3,2-d]pyrazole-5-carboxamide
• PubChem CID: 38676792
• Molecular Formula: C26H28N4O2S
• Molecular Weight: 460.60 g/mol
• Exact Mass: 460.19
• IUPAC Name: 1-benzyl-3-methyl-N-[2-(2-methylanilino)-2-oxoethyl]-N-propylthieno[3,2-d]pyrazole-5-carboxamide
• SMILES: CCCN(CC(=O)Nc1ccccc1C)C(=O)c1cc2c(C)nn(Cc3ccccc3)c2s1
• InChI: InChI=1S/C26H28N4O2S/c1-4-14-29(17-24(31)27-22-13-9-8-10-18(22)2)25(32)23-15-21-19(3)28-30(26(21)33-23)16-20-11-6-5-7-12-20/h5-13,15H,4,14,16-17H2,1-3H3,(H,27,31)
• InChIKey: RZEZKGVAFVUIDR-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 67.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.60
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-methyl-N-[2-(2-methylanilino)-2-oxoethyl]-N-propylthieno[3,2-d]pyrazole-5-carboxamide?

The IUPAC name of 1-benzyl-3-methyl-N-[2-(2-methylanilino)-2-oxoethyl]-N-propylthieno[3,2-d]pyrazole-5-carboxamide (CID 38676792) is 1-benzyl-3-methyl-N-[2-(2-methylanilino)-2-oxoethyl]-N-propylthieno[3,2-d]pyrazole-5-carboxamide.

What is the SMILES notation for 1-benzyl-3-methyl-N-[2-(2-methylanilino)-2-oxoethyl]-N-propylthieno[3,2-d]pyrazole-5-carboxamide?

The canonical SMILES for 1-benzyl-3-methyl-N-[2-(2-methylanilino)-2-oxoethyl]-N-propylthieno[3,2-d]pyrazole-5-carboxamide is CCCN(CC(=O)Nc1ccccc1C)C(=O)c1cc2c(C)nn(Cc3ccccc3)c2s1.

What is the InChIKey of 1-benzyl-3-methyl-N-[2-(2-methylanilino)-2-oxoethyl]-N-propylthieno[3,2-d]pyrazole-5-carboxamide?

The InChIKey is RZEZKGVAFVUIDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O2S/c1-4-14-29(17-24(31)27-22-13-9-8-10-18(22)2)25(32)23-15-21-19(3)28-30(26(21)33-23)16-20-11-6-5-7-12-20/h5-13,15H,4,14,16-17H2,1-3H3,(H,27,31).

What are the key properties of 1-benzyl-3-methyl-N-[2-(2-methylanilino)-2-oxoethyl]-N-propylthieno[3,2-d]pyrazole-5-carboxamide?

1-benzyl-3-methyl-N-[2-(2-methylanilino)-2-oxoethyl]-N-propylthieno[3,2-d]pyrazole-5-carboxamide has a molecular weight of 460.60 g/mol, XLogP of 5.25, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-3-methyl-N-[2-(2-methylanilino)-2-oxoethyl]-N-propylthieno[3,2-d]pyrazole-5-carboxamide is sourced from PubChem (CID 38676792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).