2-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-N-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetamide

C32H36N4O4 — CID 44588750

About 2-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-N-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetamide

2-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-N-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetamide (PubChem CID 44588750) has the molecular formula C32H36N4O4 and a molecular weight of 540.66 g/mol. Its IUPAC name is 2-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-N-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetamide.

Molecular Properties

• Compound Name: 2-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-N-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetamide
• PubChem CID: 44588750
• Molecular Formula: C32H36N4O4
• Molecular Weight: 540.66 g/mol
• Exact Mass: 540.27
• IUPAC Name: 2-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-N-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetamide
• SMILES: Cc1cccc(-n2nc(C(C)(C)C)cc2C(=O)C(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)c1
• InChI: InChI=1S/C32H36N4O4/c1-22-8-7-9-23(20-22)36-27(21-29(34-36)32(2,3)4)30(37)31(38)33-26-12-13-28(25-11-6-5-10-24(25)26)40-19-16-35-14-17-39-18-15-35/h5-13,20-21H,14-19H2,1-4H3,(H,33,38)
• InChIKey: CNYNQSVRNIKYBV-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 85.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.66
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-N-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetamide?

The IUPAC name of 2-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-N-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetamide (CID 44588750) is 2-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-N-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetamide.

What is the SMILES notation for 2-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-N-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetamide?

The canonical SMILES for 2-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-N-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetamide is Cc1cccc(-n2nc(C(C)(C)C)cc2C(=O)C(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)c1.

What is the InChIKey of 2-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-N-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetamide?

The InChIKey is CNYNQSVRNIKYBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N4O4/c1-22-8-7-9-23(20-22)36-27(21-29(34-36)32(2,3)4)30(37)31(38)33-26-12-13-28(25-11-6-5-10-24(25)26)40-19-16-35-14-17-39-18-15-35/h5-13,20-21H,14-19H2,1-4H3,(H,33,38).

What are the key properties of 2-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-N-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetamide?

2-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-N-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetamide has a molecular weight of 540.66 g/mol, XLogP of 5.16, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-N-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetamide is sourced from PubChem (CID 44588750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).