[1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoate

C23H27N3O6 — CID 46687489

About [1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoate

[1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoate (PubChem CID 46687489) has the molecular formula C23H27N3O6 and a molecular weight of 441.48 g/mol. Its IUPAC name is [1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoate.

Molecular Properties

• Compound Name: [1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoate
• PubChem CID: 46687489
• Molecular Formula: C23H27N3O6
• Molecular Weight: 441.48 g/mol
• Exact Mass: 441.19
• IUPAC Name: [1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoate
• SMILES: COc1ccc2c(C)c(CCC(=O)OC(C)C(=O)Nc3c(C)nn(C)c3C)c(=O)oc2c1
• InChI: InChI=1S/C23H27N3O6/c1-12-17-8-7-16(30-6)11-19(17)32-23(29)18(12)9-10-20(27)31-15(4)22(28)24-21-13(2)25-26(5)14(21)3/h7-8,11,15H,9-10H2,1-6H3,(H,24,28)
• InChIKey: HVIBODJBBXDDSG-UHFFFAOYSA-N
• XLogP: 2.96
• TPSA: 112.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.48
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cumarine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoate?

The IUPAC name of [1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoate (CID 46687489) is [1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoate.

What is the SMILES notation for [1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoate?

The canonical SMILES for [1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoate is COc1ccc2c(C)c(CCC(=O)OC(C)C(=O)Nc3c(C)nn(C)c3C)c(=O)oc2c1.

What is the InChIKey of [1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoate?

The InChIKey is HVIBODJBBXDDSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O6/c1-12-17-8-7-16(30-6)11-19(17)32-23(29)18(12)9-10-20(27)31-15(4)22(28)24-21-13(2)25-26(5)14(21)3/h7-8,11,15H,9-10H2,1-6H3,(H,24,28).

What are the key properties of [1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoate?

[1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoate has a molecular weight of 441.48 g/mol, XLogP of 2.96, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoate is sourced from PubChem (CID 46687489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).