6-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-2-oxopyran-3-carboxamide

C21H21N3O5 — CID 169416816

About 6-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-2-oxopyran-3-carboxamide

6-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-2-oxopyran-3-carboxamide (PubChem CID 169416816) has the molecular formula C21H21N3O5 and a molecular weight of 395.42 g/mol. Its IUPAC name is 6-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-2-oxopyran-3-carboxamide.

Molecular Properties

• Compound Name: 6-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-2-oxopyran-3-carboxamide
• PubChem CID: 169416816
• Molecular Formula: C21H21N3O5
• Molecular Weight: 395.42 g/mol
• Exact Mass: 395.15
• IUPAC Name: 6-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-2-oxopyran-3-carboxamide
• SMILES: Cc1cc(C2COc3ccccc3O2)oc(=O)c1C(=O)NCCc1cnn(C)c1
• InChI: InChI=1S/C21H21N3O5/c1-13-9-17(18-12-27-15-5-3-4-6-16(15)28-18)29-21(26)19(13)20(25)22-8-7-14-10-23-24(2)11-14/h3-6,9-11,18H,7-8,12H2,1-2H3,(H,22,25)
• InChIKey: ZEBBQPCKKCLFBL-UHFFFAOYSA-N
• XLogP: 2.17
• TPSA: 95.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	395.42
LogP ≤ 5	2.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-2-oxopyran-3-carboxamide?

The IUPAC name of 6-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-2-oxopyran-3-carboxamide (CID 169416816) is 6-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-2-oxopyran-3-carboxamide.

What is the SMILES notation for 6-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-2-oxopyran-3-carboxamide?

The canonical SMILES for 6-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-2-oxopyran-3-carboxamide is Cc1cc(C2COc3ccccc3O2)oc(=O)c1C(=O)NCCc1cnn(C)c1.

What is the InChIKey of 6-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-2-oxopyran-3-carboxamide?

The InChIKey is ZEBBQPCKKCLFBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O5/c1-13-9-17(18-12-27-15-5-3-4-6-16(15)28-18)29-21(26)19(13)20(25)22-8-7-14-10-23-24(2)11-14/h3-6,9-11,18H,7-8,12H2,1-2H3,(H,22,25).

What are the key properties of 6-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-2-oxopyran-3-carboxamide?

6-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-2-oxopyran-3-carboxamide has a molecular weight of 395.42 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-2-oxopyran-3-carboxamide is sourced from PubChem (CID 169416816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).