[1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanoate

C21H25N5O4 — CID 46660046

About [1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanoate

[1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanoate (PubChem CID 46660046) has the molecular formula C21H25N5O4 and a molecular weight of 411.46 g/mol. Its IUPAC name is [1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanoate.

Molecular Properties

• Compound Name: [1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanoate
• PubChem CID: 46660046
• Molecular Formula: C21H25N5O4
• Molecular Weight: 411.46 g/mol
• Exact Mass: 411.19
• IUPAC Name: [1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanoate
• SMILES: Cc1ccc(-c2nnc(CCC(=O)OC(C)C(=O)Nc3c(C)nn(C)c3C)o2)cc1
• InChI: InChI=1S/C21H25N5O4/c1-12-6-8-16(9-7-12)21-24-23-17(30-21)10-11-18(27)29-15(4)20(28)22-19-13(2)25-26(5)14(19)3/h6-9,15H,10-11H2,1-5H3,(H,22,28)
• InChIKey: WWGYEEKLGNYHRD-UHFFFAOYSA-N
• XLogP: 2.90
• TPSA: 112.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.46
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of [1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanoate (CID 46660046) is [1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanoate.

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

The canonical SMILES for [1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanoate is Cc1ccc(-c2nnc(CCC(=O)OC(C)C(=O)Nc3c(C)nn(C)c3C)o2)cc1.

What is the InChIKey of [1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanoate?

The InChIKey is WWGYEEKLGNYHRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O4/c1-12-6-8-16(9-7-12)21-24-23-17(30-21)10-11-18(27)29-15(4)20(28)22-19-13(2)25-26(5)14(19)3/h6-9,15H,10-11H2,1-5H3,(H,22,28).

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

[1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanoate has a molecular weight of 411.46 g/mol, XLogP of 2.90, 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-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanoate is sourced from PubChem (CID 46660046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).