5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-1H-pyrazole-4-carboxamide

C20H22N4O3S — CID 24640740

About 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-1H-pyrazole-4-carboxamide

5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-1H-pyrazole-4-carboxamide (PubChem CID 24640740) has the molecular formula C20H22N4O3S and a molecular weight of 398.49 g/mol. Its IUPAC name is 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-1H-pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-1H-pyrazole-4-carboxamide
• PubChem CID: 24640740
• Molecular Formula: C20H22N4O3S
• Molecular Weight: 398.49 g/mol
• Exact Mass: 398.14
• IUPAC Name: 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-1H-pyrazole-4-carboxamide
• SMILES: CN(C)C(CNC(=O)c1cn[nH]c1-c1ccc2c(c1)OCCO2)c1cccs1
• InChI: InChI=1S/C20H22N4O3S/c1-24(2)15(18-4-3-9-28-18)12-21-20(25)14-11-22-23-19(14)13-5-6-16-17(10-13)27-8-7-26-16/h3-6,9-11,15H,7-8,12H2,1-2H3,(H,21,25)(H,22,23)
• InChIKey: PADJXXOSJHZYKN-UHFFFAOYSA-N
• XLogP: 2.94
• TPSA: 79.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	398.49
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-1H-pyrazole-4-carboxamide?

The IUPAC name of 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-1H-pyrazole-4-carboxamide (CID 24640740) is 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-1H-pyrazole-4-carboxamide.

What is the SMILES notation for 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-1H-pyrazole-4-carboxamide?

The canonical SMILES for 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-1H-pyrazole-4-carboxamide is CN(C)C(CNC(=O)c1cn[nH]c1-c1ccc2c(c1)OCCO2)c1cccs1.

What is the InChIKey of 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-1H-pyrazole-4-carboxamide?

The InChIKey is PADJXXOSJHZYKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3S/c1-24(2)15(18-4-3-9-28-18)12-21-20(25)14-11-22-23-19(14)13-5-6-16-17(10-13)27-8-7-26-16/h3-6,9-11,15H,7-8,12H2,1-2H3,(H,21,25)(H,22,23).

What are the key properties of 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-1H-pyrazole-4-carboxamide?

5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-1H-pyrazole-4-carboxamide has a molecular weight of 398.49 g/mol, XLogP of 2.94, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 24640740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).