[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-[(4-phenylbenzoyl)amino]acetate

C28H26N4O5 — CID 4844360

About [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-[(4-phenylbenzoyl)amino]acetate

[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-[(4-phenylbenzoyl)amino]acetate (PubChem CID 4844360) has the molecular formula C28H26N4O5 and a molecular weight of 498.54 g/mol. Its IUPAC name is [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-[(4-phenylbenzoyl)amino]acetate.

Molecular Properties

• Compound Name: [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-[(4-phenylbenzoyl)amino]acetate
• PubChem CID: 4844360
• Molecular Formula: C28H26N4O5
• Molecular Weight: 498.54 g/mol
• Exact Mass: 498.19
• IUPAC Name: [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-[(4-phenylbenzoyl)amino]acetate
• SMILES: Cc1c(NC(=O)COC(=O)CNC(=O)c2ccc(-c3ccccc3)cc2)c(=O)n(-c2ccccc2)n1C
• InChI: InChI=1S/C28H26N4O5/c1-19-26(28(36)32(31(19)2)23-11-7-4-8-12-23)30-24(33)18-37-25(34)17-29-27(35)22-15-13-21(14-16-22)20-9-5-3-6-10-20/h3-16H,17-18H2,1-2H3,(H,29,35)(H,30,33)
• InChIKey: LUBADUYVRJGHAH-UHFFFAOYSA-N
• XLogP: 3.06
• TPSA: 111.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.54
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-[(4-phenylbenzoyl)amino]acetate?

The IUPAC name of [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-[(4-phenylbenzoyl)amino]acetate (CID 4844360) is [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-[(4-phenylbenzoyl)amino]acetate.

What is the SMILES notation for [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-[(4-phenylbenzoyl)amino]acetate?

The canonical SMILES for [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-[(4-phenylbenzoyl)amino]acetate is Cc1c(NC(=O)COC(=O)CNC(=O)c2ccc(-c3ccccc3)cc2)c(=O)n(-c2ccccc2)n1C.

What is the InChIKey of [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-[(4-phenylbenzoyl)amino]acetate?

The InChIKey is LUBADUYVRJGHAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O5/c1-19-26(28(36)32(31(19)2)23-11-7-4-8-12-23)30-24(33)18-37-25(34)17-29-27(35)22-15-13-21(14-16-22)20-9-5-3-6-10-20/h3-16H,17-18H2,1-2H3,(H,29,35)(H,30,33).

What are the key properties of [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-[(4-phenylbenzoyl)amino]acetate?

[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-[(4-phenylbenzoyl)amino]acetate has a molecular weight of 498.54 g/mol, XLogP of 3.06, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-[(4-phenylbenzoyl)amino]acetate is sourced from PubChem (CID 4844360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).