[(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 3-phenyl-2,1-benzoxazole-5-carboxylate

C23H22N4O4 — CID 8536971

About [(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 3-phenyl-2,1-benzoxazole-5-carboxylate

[(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 3-phenyl-2,1-benzoxazole-5-carboxylate (PubChem CID 8536971) has the molecular formula C23H22N4O4 and a molecular weight of 418.45 g/mol. Its IUPAC name is [(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 3-phenyl-2,1-benzoxazole-5-carboxylate.

Molecular Properties

• Compound Name: [(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 3-phenyl-2,1-benzoxazole-5-carboxylate
• PubChem CID: 8536971
• Molecular Formula: C23H22N4O4
• Molecular Weight: 418.45 g/mol
• Exact Mass: 418.16
• IUPAC Name: [(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 3-phenyl-2,1-benzoxazole-5-carboxylate
• SMILES: CC(C)n1nccc1NC(=O)[C@@H](C)OC(=O)c1ccc2noc(-c3ccccc3)c2c1
• InChI: InChI=1S/C23H22N4O4/c1-14(2)27-20(11-12-24-27)25-22(28)15(3)30-23(29)17-9-10-19-18(13-17)21(31-26-19)16-7-5-4-6-8-16/h4-15H,1-3H3,(H,25,28)/t15-/m1/s1
• InChIKey: LQJKHYDACJECHC-OAHLLOKOSA-N
• XLogP: 4.46
• TPSA: 99.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.45
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 3-phenyl-2,1-benzoxazole-5-carboxylate?

The IUPAC name of [(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 3-phenyl-2,1-benzoxazole-5-carboxylate (CID 8536971) is [(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 3-phenyl-2,1-benzoxazole-5-carboxylate.

What is the SMILES notation for [(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 3-phenyl-2,1-benzoxazole-5-carboxylate?

The canonical SMILES for [(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 3-phenyl-2,1-benzoxazole-5-carboxylate is CC(C)n1nccc1NC(=O)[C@@H](C)OC(=O)c1ccc2noc(-c3ccccc3)c2c1.

What is the InChIKey of [(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 3-phenyl-2,1-benzoxazole-5-carboxylate?

The InChIKey is LQJKHYDACJECHC-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H22N4O4/c1-14(2)27-20(11-12-24-27)25-22(28)15(3)30-23(29)17-9-10-19-18(13-17)21(31-26-19)16-7-5-4-6-8-16/h4-15H,1-3H3,(H,25,28)/t15-/m1/s1.

What are the key properties of [(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 3-phenyl-2,1-benzoxazole-5-carboxylate?

[(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 3-phenyl-2,1-benzoxazole-5-carboxylate has a molecular weight of 418.45 g/mol, XLogP of 4.46, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 3-phenyl-2,1-benzoxazole-5-carboxylate is sourced from PubChem (CID 8536971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).