N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-4-hydroxy-1-phenylpyrazole-3-carboxamide

C22H23N3O4 — CID 112798267

About N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-4-hydroxy-1-phenylpyrazole-3-carboxamide

N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-4-hydroxy-1-phenylpyrazole-3-carboxamide (PubChem CID 112798267) has the molecular formula C22H23N3O4 and a molecular weight of 393.44 g/mol. Its IUPAC name is N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-4-hydroxy-1-phenylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-4-hydroxy-1-phenylpyrazole-3-carboxamide
• PubChem CID: 112798267
• Molecular Formula: C22H23N3O4
• Molecular Weight: 393.44 g/mol
• Exact Mass: 393.17
• IUPAC Name: N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-4-hydroxy-1-phenylpyrazole-3-carboxamide
• SMILES: CCOc1cc2c(cc1CNC(=O)c1nn(-c3ccccc3)cc1O)OC(C)C2
• InChI: InChI=1S/C22H23N3O4/c1-3-28-19-10-15-9-14(2)29-20(15)11-16(19)12-23-22(27)21-18(26)13-25(24-21)17-7-5-4-6-8-17/h4-8,10-11,13-14,26H,3,9,12H2,1-2H3,(H,23,27)
• InChIKey: JAHWDCXLCPEXLT-UHFFFAOYSA-N
• XLogP: 3.23
• TPSA: 85.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	393.44
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-4-hydroxy-1-phenylpyrazole-3-carboxamide?

The IUPAC name of N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-4-hydroxy-1-phenylpyrazole-3-carboxamide (CID 112798267) is N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-4-hydroxy-1-phenylpyrazole-3-carboxamide.

What is the SMILES notation for N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-4-hydroxy-1-phenylpyrazole-3-carboxamide?

The canonical SMILES for N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-4-hydroxy-1-phenylpyrazole-3-carboxamide is CCOc1cc2c(cc1CNC(=O)c1nn(-c3ccccc3)cc1O)OC(C)C2.

What is the InChIKey of N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-4-hydroxy-1-phenylpyrazole-3-carboxamide?

The InChIKey is JAHWDCXLCPEXLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4/c1-3-28-19-10-15-9-14(2)29-20(15)11-16(19)12-23-22(27)21-18(26)13-25(24-21)17-7-5-4-6-8-17/h4-8,10-11,13-14,26H,3,9,12H2,1-2H3,(H,23,27).

What are the key properties of N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-4-hydroxy-1-phenylpyrazole-3-carboxamide?

N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-4-hydroxy-1-phenylpyrazole-3-carboxamide has a molecular weight of 393.44 g/mol, XLogP of 3.23, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-4-hydroxy-1-phenylpyrazole-3-carboxamide is sourced from PubChem (CID 112798267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).