3-[3-ethoxy-1-[[4-[(5-methyl-2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]pyrazol-4-yl]propanoic acid

C26H27N3O4S — CID 69427003

About 3-[3-ethoxy-1-[[4-[(5-methyl-2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]pyrazol-4-yl]propanoic acid

3-[3-ethoxy-1-[[4-[(5-methyl-2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]pyrazol-4-yl]propanoic acid (PubChem CID 69427003) has the molecular formula C26H27N3O4S and a molecular weight of 477.59 g/mol. Its IUPAC name is 3-[3-ethoxy-1-[[4-[(5-methyl-2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]pyrazol-4-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[3-ethoxy-1-[[4-[(5-methyl-2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]pyrazol-4-yl]propanoic acid
• PubChem CID: 69427003
• Molecular Formula: C26H27N3O4S
• Molecular Weight: 477.59 g/mol
• Exact Mass: 477.17
• IUPAC Name: 3-[3-ethoxy-1-[[4-[(5-methyl-2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]pyrazol-4-yl]propanoic acid
• SMILES: CCOc1nn(Cc2ccc(OCc3nc(-c4ccccc4)sc3C)cc2)cc1CCC(=O)O
• InChI: InChI=1S/C26H27N3O4S/c1-3-32-25-21(11-14-24(30)31)16-29(28-25)15-19-9-12-22(13-10-19)33-17-23-18(2)34-26(27-23)20-7-5-4-6-8-20/h4-10,12-13,16H,3,11,14-15,17H2,1-2H3,(H,30,31)
• InChIKey: ASZMEBLUXWUXEP-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 86.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.59
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[3-ethoxy-1-[[4-[(5-methyl-2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]pyrazol-4-yl]propanoic acid?

The IUPAC name of 3-[3-ethoxy-1-[[4-[(5-methyl-2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]pyrazol-4-yl]propanoic acid (CID 69427003) is 3-[3-ethoxy-1-[[4-[(5-methyl-2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]pyrazol-4-yl]propanoic acid.

What is the SMILES notation for 3-[3-ethoxy-1-[[4-[(5-methyl-2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]pyrazol-4-yl]propanoic acid?

The canonical SMILES for 3-[3-ethoxy-1-[[4-[(5-methyl-2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]pyrazol-4-yl]propanoic acid is CCOc1nn(Cc2ccc(OCc3nc(-c4ccccc4)sc3C)cc2)cc1CCC(=O)O.

What is the InChIKey of 3-[3-ethoxy-1-[[4-[(5-methyl-2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]pyrazol-4-yl]propanoic acid?

The InChIKey is ASZMEBLUXWUXEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O4S/c1-3-32-25-21(11-14-24(30)31)16-29(28-25)15-19-9-12-22(13-10-19)33-17-23-18(2)34-26(27-23)20-7-5-4-6-8-20/h4-10,12-13,16H,3,11,14-15,17H2,1-2H3,(H,30,31).

What are the key properties of 3-[3-ethoxy-1-[[4-[(5-methyl-2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]pyrazol-4-yl]propanoic acid?

3-[3-ethoxy-1-[[4-[(5-methyl-2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]pyrazol-4-yl]propanoic acid has a molecular weight of 477.59 g/mol, XLogP of 5.36, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-ethoxy-1-[[4-[(5-methyl-2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]pyrazol-4-yl]propanoic acid is sourced from PubChem (CID 69427003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).