3-[3-[1-(3-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]morpholin-4-yl]-2-methyl-3-oxopropanoic acid

C20H25N3O5 — CID 122066754

About 3-[3-[1-(3-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]morpholin-4-yl]-2-methyl-3-oxopropanoic acid

3-[3-[1-(3-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]morpholin-4-yl]-2-methyl-3-oxopropanoic acid (PubChem CID 122066754) has the molecular formula C20H25N3O5 and a molecular weight of 387.44 g/mol. Its IUPAC name is 3-[3-[1-(3-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]morpholin-4-yl]-2-methyl-3-oxopropanoic acid.

Molecular Properties

• Compound Name: 3-[3-[1-(3-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]morpholin-4-yl]-2-methyl-3-oxopropanoic acid
• PubChem CID: 122066754
• Molecular Formula: C20H25N3O5
• Molecular Weight: 387.44 g/mol
• Exact Mass: 387.18
• IUPAC Name: 3-[3-[1-(3-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]morpholin-4-yl]-2-methyl-3-oxopropanoic acid
• SMILES: COc1cccc(-n2nc(C)c(C3COCCN3C(=O)C(C)C(=O)O)c2C)c1
• InChI: InChI=1S/C20H25N3O5/c1-12(20(25)26)19(24)22-8-9-28-11-17(22)18-13(2)21-23(14(18)3)15-6-5-7-16(10-15)27-4/h5-7,10,12,17H,8-9,11H2,1-4H3,(H,25,26)
• InChIKey: AZLFDLSLNWMJFH-UHFFFAOYSA-N
• XLogP: 2.12
• TPSA: 93.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	387.44
LogP ≤ 5	2.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[1-(3-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]morpholin-4-yl]-2-methyl-3-oxopropanoic acid?

The IUPAC name of 3-[3-[1-(3-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]morpholin-4-yl]-2-methyl-3-oxopropanoic acid (CID 122066754) is 3-[3-[1-(3-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]morpholin-4-yl]-2-methyl-3-oxopropanoic acid.

What is the SMILES notation for 3-[3-[1-(3-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]morpholin-4-yl]-2-methyl-3-oxopropanoic acid?

The canonical SMILES for 3-[3-[1-(3-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]morpholin-4-yl]-2-methyl-3-oxopropanoic acid is COc1cccc(-n2nc(C)c(C3COCCN3C(=O)C(C)C(=O)O)c2C)c1.

What is the InChIKey of 3-[3-[1-(3-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]morpholin-4-yl]-2-methyl-3-oxopropanoic acid?

The InChIKey is AZLFDLSLNWMJFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O5/c1-12(20(25)26)19(24)22-8-9-28-11-17(22)18-13(2)21-23(14(18)3)15-6-5-7-16(10-15)27-4/h5-7,10,12,17H,8-9,11H2,1-4H3,(H,25,26).

What are the key properties of 3-[3-[1-(3-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]morpholin-4-yl]-2-methyl-3-oxopropanoic acid?

3-[3-[1-(3-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]morpholin-4-yl]-2-methyl-3-oxopropanoic acid has a molecular weight of 387.44 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[1-(3-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]morpholin-4-yl]-2-methyl-3-oxopropanoic acid is sourced from PubChem (CID 122066754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).