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

C29H25N3O4 — CID 23402759

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

4-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-phenylpyrazole-3-carboxylic acid (PubChem CID 23402759) has the molecular formula C29H25N3O4 and a molecular weight of 479.54 g/mol. Its IUPAC name is 4-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-phenylpyrazole-3-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-phenylpyrazole-3-carboxylic acid
• PubChem CID: 23402759
• Molecular Formula: C29H25N3O4
• Molecular Weight: 479.54 g/mol
• Exact Mass: 479.18
• IUPAC Name: 4-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-phenylpyrazole-3-carboxylic acid
• SMILES: Cc1oc(-c2ccccc2)nc1CCOc1cccc(Cc2cn(-c3ccccc3)nc2C(=O)O)c1
• InChI: InChI=1S/C29H25N3O4/c1-20-26(30-28(36-20)22-10-4-2-5-11-22)15-16-35-25-14-8-9-21(18-25)17-23-19-32(31-27(23)29(33)34)24-12-6-3-7-13-24/h2-14,18-19H,15-17H2,1H3,(H,33,34)
• InChIKey: HZIAVVQCQZRYKZ-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 4-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-phenylpyrazole-3-carboxylic acid?

The IUPAC name of 4-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-phenylpyrazole-3-carboxylic acid (CID 23402759) is 4-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-phenylpyrazole-3-carboxylic acid.

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

The canonical SMILES for 4-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-phenylpyrazole-3-carboxylic acid is Cc1oc(-c2ccccc2)nc1CCOc1cccc(Cc2cn(-c3ccccc3)nc2C(=O)O)c1.

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

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

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

4-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-phenylpyrazole-3-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 4-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-phenylpyrazole-3-carboxylic acid is sourced from PubChem (CID 23402759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).