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

C32H35FN4O4 — CID 58262626

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

N-[3-tert-butyl-1-(4-fluoro-3-methylphenyl)pyrazol-5-yl]-2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetamide (PubChem CID 58262626) has the molecular formula C32H35FN4O4 and a molecular weight of 558.65 g/mol. Its IUPAC name is N-[3-tert-butyl-1-(4-fluoro-3-methylphenyl)pyrazol-5-yl]-2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetamide.

Molecular Properties

• Compound Name: N-[3-tert-butyl-1-(4-fluoro-3-methylphenyl)pyrazol-5-yl]-2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetamide
• PubChem CID: 58262626
• Molecular Formula: C32H35FN4O4
• Molecular Weight: 558.65 g/mol
• Exact Mass: 558.26
• IUPAC Name: N-[3-tert-butyl-1-(4-fluoro-3-methylphenyl)pyrazol-5-yl]-2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetamide
• SMILES: Cc1cc(-n2nc(C(C)(C)C)cc2NC(=O)C(=O)c2ccc(OCCN3CCOCC3)c3ccccc23)ccc1F
• InChI: InChI=1S/C32H35FN4O4/c1-21-19-22(9-11-26(21)33)37-29(20-28(35-37)32(2,3)4)34-31(39)30(38)25-10-12-27(24-8-6-5-7-23(24)25)41-18-15-36-13-16-40-17-14-36/h5-12,19-20H,13-18H2,1-4H3,(H,34,39)
• InChIKey: MUWSWYFAQFCPTO-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 85.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.65
LogP ≤ 5	5.30
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 N-[3-tert-butyl-1-(4-fluoro-3-methylphenyl)pyrazol-5-yl]-2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetamide?

The IUPAC name of N-[3-tert-butyl-1-(4-fluoro-3-methylphenyl)pyrazol-5-yl]-2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetamide (CID 58262626) is N-[3-tert-butyl-1-(4-fluoro-3-methylphenyl)pyrazol-5-yl]-2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetamide.

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

The canonical SMILES for N-[3-tert-butyl-1-(4-fluoro-3-methylphenyl)pyrazol-5-yl]-2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetamide is Cc1cc(-n2nc(C(C)(C)C)cc2NC(=O)C(=O)c2ccc(OCCN3CCOCC3)c3ccccc23)ccc1F.

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

The InChIKey is MUWSWYFAQFCPTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35FN4O4/c1-21-19-22(9-11-26(21)33)37-29(20-28(35-37)32(2,3)4)34-31(39)30(38)25-10-12-27(24-8-6-5-7-23(24)25)41-18-15-36-13-16-40-17-14-36/h5-12,19-20H,13-18H2,1-4H3,(H,34,39).

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

N-[3-tert-butyl-1-(4-fluoro-3-methylphenyl)pyrazol-5-yl]-2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetamide has a molecular weight of 558.65 g/mol, XLogP of 5.30, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-tert-butyl-1-(4-fluoro-3-methylphenyl)pyrazol-5-yl]-2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetamide is sourced from PubChem (CID 58262626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).