diethyl 2-methyl-2-[1-[[4-[(2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]-3-thiophen-2-ylpyrazol-4-yl]propanedioate

C32H31N3O6S — CID 91379869

About diethyl 2-methyl-2-[1-[[4-[(2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]-3-thiophen-2-ylpyrazol-4-yl]propanedioate

diethyl 2-methyl-2-[1-[[4-[(2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]-3-thiophen-2-ylpyrazol-4-yl]propanedioate (PubChem CID 91379869) has the molecular formula C32H31N3O6S and a molecular weight of 585.68 g/mol. Its IUPAC name is diethyl 2-methyl-2-[1-[[4-[(2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]-3-thiophen-2-ylpyrazol-4-yl]propanedioate.

Molecular Properties

• Compound Name: diethyl 2-methyl-2-[1-[[4-[(2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]-3-thiophen-2-ylpyrazol-4-yl]propanedioate
• PubChem CID: 91379869
• Molecular Formula: C32H31N3O6S
• Molecular Weight: 585.68 g/mol
• Exact Mass: 585.19
• IUPAC Name: diethyl 2-methyl-2-[1-[[4-[(2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]-3-thiophen-2-ylpyrazol-4-yl]propanedioate
• SMILES: CCOC(=O)C(C)(C(=O)OCC)c1cn(Cc2ccc(OCc3coc(-c4ccccc4)n3)cc2)nc1-c1cccs1
• InChI: InChI=1S/C32H31N3O6S/c1-4-38-30(36)32(3,31(37)39-5-2)26-19-35(34-28(26)27-12-9-17-42-27)18-22-13-15-25(16-14-22)40-20-24-21-41-29(33-24)23-10-7-6-8-11-23/h6-17,19,21H,4-5,18,20H2,1-3H3
• InChIKey: TZOFYBZVDUKTGT-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 105.68 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.68
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of diethyl 2-methyl-2-[1-[[4-[(2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]-3-thiophen-2-ylpyrazol-4-yl]propanedioate?

The IUPAC name of diethyl 2-methyl-2-[1-[[4-[(2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]-3-thiophen-2-ylpyrazol-4-yl]propanedioate (CID 91379869) is diethyl 2-methyl-2-[1-[[4-[(2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]-3-thiophen-2-ylpyrazol-4-yl]propanedioate.

What is the SMILES notation for diethyl 2-methyl-2-[1-[[4-[(2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]-3-thiophen-2-ylpyrazol-4-yl]propanedioate?

The canonical SMILES for diethyl 2-methyl-2-[1-[[4-[(2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]-3-thiophen-2-ylpyrazol-4-yl]propanedioate is CCOC(=O)C(C)(C(=O)OCC)c1cn(Cc2ccc(OCc3coc(-c4ccccc4)n3)cc2)nc1-c1cccs1.

What is the InChIKey of diethyl 2-methyl-2-[1-[[4-[(2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]-3-thiophen-2-ylpyrazol-4-yl]propanedioate?

The InChIKey is TZOFYBZVDUKTGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N3O6S/c1-4-38-30(36)32(3,31(37)39-5-2)26-19-35(34-28(26)27-12-9-17-42-27)18-22-13-15-25(16-14-22)40-20-24-21-41-29(33-24)23-10-7-6-8-11-23/h6-17,19,21H,4-5,18,20H2,1-3H3.

What are the key properties of diethyl 2-methyl-2-[1-[[4-[(2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]-3-thiophen-2-ylpyrazol-4-yl]propanedioate?

diethyl 2-methyl-2-[1-[[4-[(2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]-3-thiophen-2-ylpyrazol-4-yl]propanedioate has a molecular weight of 585.68 g/mol, XLogP of 6.28, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl 2-methyl-2-[1-[[4-[(2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]-3-thiophen-2-ylpyrazol-4-yl]propanedioate is sourced from PubChem (CID 91379869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).