[1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate

C26H25N3O5 — CID 42981687

About [1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate

[1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate (PubChem CID 42981687) has the molecular formula C26H25N3O5 and a molecular weight of 459.50 g/mol. Its IUPAC name is [1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate.

Molecular Properties

• Compound Name: [1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate
• PubChem CID: 42981687
• Molecular Formula: C26H25N3O5
• Molecular Weight: 459.50 g/mol
• Exact Mass: 459.18
• IUPAC Name: [1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate
• SMILES: Cc1c(-c2ccccc2)oc2c(C(=O)OC(C)C(=O)Nc3ccnn3C(C)C)cccc2c1=O
• InChI: InChI=1S/C26H25N3O5/c1-15(2)29-21(13-14-27-29)28-25(31)17(4)33-26(32)20-12-8-11-19-22(30)16(3)23(34-24(19)20)18-9-6-5-7-10-18/h5-15,17H,1-4H3,(H,28,31)
• InChIKey: AUXFWJNIRSFASL-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 103.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.50
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate?

The IUPAC name of [1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate (CID 42981687) is [1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate.

What is the SMILES notation for [1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate?

The canonical SMILES for [1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate is Cc1c(-c2ccccc2)oc2c(C(=O)OC(C)C(=O)Nc3ccnn3C(C)C)cccc2c1=O.

What is the InChIKey of [1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate?

The InChIKey is AUXFWJNIRSFASL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O5/c1-15(2)29-21(13-14-27-29)28-25(31)17(4)33-26(32)20-12-8-11-19-22(30)16(3)23(34-24(19)20)18-9-6-5-7-10-18/h5-15,17H,1-4H3,(H,28,31).

What are the key properties of [1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate?

[1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate has a molecular weight of 459.50 g/mol, XLogP of 4.73, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate is sourced from PubChem (CID 42981687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).