[(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate

C19H21N5O4 — CID 8662894

About [(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate

[(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate (PubChem CID 8662894) has the molecular formula C19H21N5O4 and a molecular weight of 383.41 g/mol. Its IUPAC name is [(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate.

Molecular Properties

• Compound Name: [(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate
• PubChem CID: 8662894
• Molecular Formula: C19H21N5O4
• Molecular Weight: 383.41 g/mol
• Exact Mass: 383.16
• IUPAC Name: [(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate
• SMILES: CC(C)n1nccc1NC(=O)[C@@H](C)OC(=O)c1ccc(NC(=O)CC#N)cc1
• InChI: InChI=1S/C19H21N5O4/c1-12(2)24-16(9-11-21-24)23-18(26)13(3)28-19(27)14-4-6-15(7-5-14)22-17(25)8-10-20/h4-7,9,11-13H,8H2,1-3H3,(H,22,25)(H,23,26)/t13-/m1/s1
• InChIKey: PULKMWYFARCXFM-CYBMUJFWSA-N
• XLogP: 2.50
• TPSA: 126.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	383.41
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	2
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] 4-[(2-cyanoacetyl)amino]benzoate?

The IUPAC name of [(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate (CID 8662894) is [(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate.

What is the SMILES notation for [(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate?

The canonical SMILES for [(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate is CC(C)n1nccc1NC(=O)[C@@H](C)OC(=O)c1ccc(NC(=O)CC#N)cc1.

What is the InChIKey of [(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate?

The InChIKey is PULKMWYFARCXFM-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H21N5O4/c1-12(2)24-16(9-11-21-24)23-18(26)13(3)28-19(27)14-4-6-15(7-5-14)22-17(25)8-10-20/h4-7,9,11-13H,8H2,1-3H3,(H,22,25)(H,23,26)/t13-/m1/s1.

What are the key properties of [(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate?

[(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate has a molecular weight of 383.41 g/mol, XLogP of 2.50, 7 rotatable bonds, 2 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] 4-[(2-cyanoacetyl)amino]benzoate is sourced from PubChem (CID 8662894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).