[2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] 4-(5-methyl-1,3-dioxoisoindol-2-yl)butanoate

C27H28N4O5 — CID 46816700

About [2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] 4-(5-methyl-1,3-dioxoisoindol-2-yl)butanoate

[2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] 4-(5-methyl-1,3-dioxoisoindol-2-yl)butanoate (PubChem CID 46816700) has the molecular formula C27H28N4O5 and a molecular weight of 488.54 g/mol. Its IUPAC name is [2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] 4-(5-methyl-1,3-dioxoisoindol-2-yl)butanoate.

Molecular Properties

• Compound Name: [2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] 4-(5-methyl-1,3-dioxoisoindol-2-yl)butanoate
• PubChem CID: 46816700
• Molecular Formula: C27H28N4O5
• Molecular Weight: 488.54 g/mol
• Exact Mass: 488.21
• IUPAC Name: [2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] 4-(5-methyl-1,3-dioxoisoindol-2-yl)butanoate
• SMILES: Cc1ccc(-n2nc(C)c(NC(=O)COC(=O)CCCN3C(=O)c4ccc(C)cc4C3=O)c2C)cc1
• InChI: InChI=1S/C27H28N4O5/c1-16-7-10-20(11-8-16)31-19(4)25(18(3)29-31)28-23(32)15-36-24(33)6-5-13-30-26(34)21-12-9-17(2)14-22(21)27(30)35/h7-12,14H,5-6,13,15H2,1-4H3,(H,28,32)
• InChIKey: AYYJLMGZMJWRGM-UHFFFAOYSA-N
• XLogP: 3.66
• TPSA: 110.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.54
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] 4-(5-methyl-1,3-dioxoisoindol-2-yl)butanoate?

The IUPAC name of [2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] 4-(5-methyl-1,3-dioxoisoindol-2-yl)butanoate (CID 46816700) is [2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] 4-(5-methyl-1,3-dioxoisoindol-2-yl)butanoate.

What is the SMILES notation for [2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] 4-(5-methyl-1,3-dioxoisoindol-2-yl)butanoate?

The canonical SMILES for [2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] 4-(5-methyl-1,3-dioxoisoindol-2-yl)butanoate is Cc1ccc(-n2nc(C)c(NC(=O)COC(=O)CCCN3C(=O)c4ccc(C)cc4C3=O)c2C)cc1.

What is the InChIKey of [2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] 4-(5-methyl-1,3-dioxoisoindol-2-yl)butanoate?

The InChIKey is AYYJLMGZMJWRGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O5/c1-16-7-10-20(11-8-16)31-19(4)25(18(3)29-31)28-23(32)15-36-24(33)6-5-13-30-26(34)21-12-9-17(2)14-22(21)27(30)35/h7-12,14H,5-6,13,15H2,1-4H3,(H,28,32).

What are the key properties of [2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] 4-(5-methyl-1,3-dioxoisoindol-2-yl)butanoate?

[2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] 4-(5-methyl-1,3-dioxoisoindol-2-yl)butanoate has a molecular weight of 488.54 g/mol, XLogP of 3.66, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] 4-(5-methyl-1,3-dioxoisoindol-2-yl)butanoate is sourced from PubChem (CID 46816700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).