[(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate

C20H23N3O5 — CID 7550710

About [(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate

[(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate (PubChem CID 7550710) has the molecular formula C20H23N3O5 and a molecular weight of 385.42 g/mol. Its IUPAC name is [(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate.

Molecular Properties

• Compound Name: [(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
• PubChem CID: 7550710
• Molecular Formula: C20H23N3O5
• Molecular Weight: 385.42 g/mol
• Exact Mass: 385.16
• IUPAC Name: [(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
• SMILES: COCc1c(C(=O)O[C@@H](C)C(=O)Nc2ccnn2C(C)C)oc2ccccc12
• InChI: InChI=1S/C20H23N3O5/c1-12(2)23-17(9-10-21-23)22-19(24)13(3)27-20(25)18-15(11-26-4)14-7-5-6-8-16(14)28-18/h5-10,12-13H,11H2,1-4H3,(H,22,24)/t13-/m0/s1
• InChIKey: ORQZDPUEHJRAIO-ZDUSSCGKSA-N
• XLogP: 3.54
• TPSA: 95.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	385.42
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate?

The IUPAC name of [(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate (CID 7550710) is [(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate.

What is the SMILES notation for [(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate?

The canonical SMILES for [(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate is COCc1c(C(=O)O[C@@H](C)C(=O)Nc2ccnn2C(C)C)oc2ccccc12.

What is the InChIKey of [(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate?

The InChIKey is ORQZDPUEHJRAIO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H23N3O5/c1-12(2)23-17(9-10-21-23)22-19(24)13(3)27-20(25)18-15(11-26-4)14-7-5-6-8-16(14)28-18/h5-10,12-13H,11H2,1-4H3,(H,22,24)/t13-/m0/s1.

What are the key properties of [(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate?

[(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate has a molecular weight of 385.42 g/mol, XLogP of 3.54, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate is sourced from PubChem (CID 7550710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).