5-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-phenylpyrazole-4-carboxylic acid

C29H25N3O4 — CID 44564854

About 5-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-phenylpyrazole-4-carboxylic acid

5-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-phenylpyrazole-4-carboxylic acid (PubChem CID 44564854) has the molecular formula C29H25N3O4 and a molecular weight of 479.54 g/mol. Its IUPAC name is 5-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-phenylpyrazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 5-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-phenylpyrazole-4-carboxylic acid
• PubChem CID: 44564854
• Molecular Formula: C29H25N3O4
• Molecular Weight: 479.54 g/mol
• Exact Mass: 479.18
• IUPAC Name: 5-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-phenylpyrazole-4-carboxylic acid
• SMILES: Cc1oc(-c2ccccc2)nc1CCOc1cccc(Cc2c(C(=O)O)cnn2-c2ccccc2)c1
• InChI: InChI=1S/C29H25N3O4/c1-20-26(31-28(36-20)22-10-4-2-5-11-22)15-16-35-24-14-8-9-21(17-24)18-27-25(29(33)34)19-30-32(27)23-12-6-3-7-13-23/h2-14,17,19H,15-16,18H2,1H3,(H,33,34)
• InChIKey: QLSURSTUZJVSGU-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 90.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.54
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-phenylpyrazole-4-carboxylic acid?

The IUPAC name of 5-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-phenylpyrazole-4-carboxylic acid (CID 44564854) is 5-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-phenylpyrazole-4-carboxylic acid.

What is the SMILES notation for 5-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-phenylpyrazole-4-carboxylic acid?

The canonical SMILES for 5-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-phenylpyrazole-4-carboxylic acid is Cc1oc(-c2ccccc2)nc1CCOc1cccc(Cc2c(C(=O)O)cnn2-c2ccccc2)c1.

What is the InChIKey of 5-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-phenylpyrazole-4-carboxylic acid?

The InChIKey is QLSURSTUZJVSGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N3O4/c1-20-26(31-28(36-20)22-10-4-2-5-11-22)15-16-35-24-14-8-9-21(17-24)18-27-25(29(33)34)19-30-32(27)23-12-6-3-7-13-23/h2-14,17,19H,15-16,18H2,1H3,(H,33,34).

What are the key properties of 5-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-phenylpyrazole-4-carboxylic acid?

5-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-phenylpyrazole-4-carboxylic acid has a molecular weight of 479.54 g/mol, XLogP of 5.75, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-phenylpyrazole-4-carboxylic acid is sourced from PubChem (CID 44564854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).