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

C35H36N4O5 — CID 158556605

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

3-[[4-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-phenylpyrazole-4-carboxylic acid;3-(4-methoxyphenyl)-2-methylpropanenitrile (PubChem CID 158556605) has the molecular formula C35H36N4O5 and a molecular weight of 592.70 g/mol. Its IUPAC name is 3-[[4-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-phenylpyrazole-4-carboxylic acid;3-(4-methoxyphenyl)-2-methylpropanenitrile.

Molecular Properties

• Compound Name: 3-[[4-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-phenylpyrazole-4-carboxylic acid;3-(4-methoxyphenyl)-2-methylpropanenitrile
• PubChem CID: 158556605
• Molecular Formula: C35H36N4O5
• Molecular Weight: 592.70 g/mol
• Exact Mass: 592.27
• IUPAC Name: 3-[[4-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-phenylpyrazole-4-carboxylic acid;3-(4-methoxyphenyl)-2-methylpropanenitrile
• SMILES: COc1ccc(CC(C)C#N)cc1.Cc1nc(CCOc2ccc(Cc3nn(-c4ccccc4)cc3C(=O)O)cc2)c(C)o1
• InChI: InChI=1S/C24H23N3O4.C11H13NO/c1-16-22(25-17(2)31-16)12-13-30-20-10-8-18(9-11-20)14-23-21(24(28)29)15-27(26-23)19-6-4-3-5-7-19;1-9(8-12)7-10-3-5-11(13-2)6-4-10/h3-11,15H,12-14H2,1-2H3,(H,28,29);3-6,9H,7H2,1-2H3
• InChIKey: HQJIVVOYDVFKEP-UHFFFAOYSA-N
• XLogP: 6.79
• TPSA: 123.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.70
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 3-[[4-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-phenylpyrazole-4-carboxylic acid;3-(4-methoxyphenyl)-2-methylpropanenitrile (CID 158556605) is 3-[[4-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-phenylpyrazole-4-carboxylic acid;3-(4-methoxyphenyl)-2-methylpropanenitrile.

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

The canonical SMILES for 3-[[4-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-phenylpyrazole-4-carboxylic acid;3-(4-methoxyphenyl)-2-methylpropanenitrile is COc1ccc(CC(C)C#N)cc1.Cc1nc(CCOc2ccc(Cc3nn(-c4ccccc4)cc3C(=O)O)cc2)c(C)o1.

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

The InChIKey is HQJIVVOYDVFKEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O4.C11H13NO/c1-16-22(25-17(2)31-16)12-13-30-20-10-8-18(9-11-20)14-23-21(24(28)29)15-27(26-23)19-6-4-3-5-7-19;1-9(8-12)7-10-3-5-11(13-2)6-4-10/h3-11,15H,12-14H2,1-2H3,(H,28,29);3-6,9H,7H2,1-2H3.

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

3-[[4-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-phenylpyrazole-4-carboxylic acid;3-(4-methoxyphenyl)-2-methylpropanenitrile has a molecular weight of 592.70 g/mol, XLogP of 6.79, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-phenylpyrazole-4-carboxylic acid;3-(4-methoxyphenyl)-2-methylpropanenitrile is sourced from PubChem (CID 158556605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).