[2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate

C28H23N3O5 — CID 2551883

About [2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate

[2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate (PubChem CID 2551883) has the molecular formula C28H23N3O5 and a molecular weight of 481.51 g/mol. Its IUPAC name is [2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate.

Molecular Properties

• Compound Name: [2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
• PubChem CID: 2551883
• Molecular Formula: C28H23N3O5
• Molecular Weight: 481.51 g/mol
• Exact Mass: 481.16
• IUPAC Name: [2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
• SMILES: COCc1c(C(=O)OCC(=O)Nc2cc(-c3ccccc3)nn2-c2ccccc2)oc2ccccc12
• InChI: InChI=1S/C28H23N3O5/c1-34-17-22-21-14-8-9-15-24(21)36-27(22)28(33)35-18-26(32)29-25-16-23(19-10-4-2-5-11-19)30-31(25)20-12-6-3-7-13-20/h2-16H,17-18H2,1H3,(H,29,32)
• InChIKey: XWXNQBMSFQPRIB-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 95.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.51
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate?

The IUPAC name of [2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate (CID 2551883) is [2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate.

What is the SMILES notation for [2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate?

The canonical SMILES for [2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate is COCc1c(C(=O)OCC(=O)Nc2cc(-c3ccccc3)nn2-c2ccccc2)oc2ccccc12.

What is the InChIKey of [2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate?

The InChIKey is XWXNQBMSFQPRIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N3O5/c1-34-17-22-21-14-8-9-15-24(21)36-27(22)28(33)35-18-26(32)29-25-16-23(19-10-4-2-5-11-19)30-31(25)20-12-6-3-7-13-20/h2-16H,17-18H2,1H3,(H,29,32).

What are the key properties of [2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate?

[2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate has a molecular weight of 481.51 g/mol, XLogP of 5.23, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate is sourced from PubChem (CID 2551883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).