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

C31H33ClN4O4 — CID 67091271

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

N-[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]-2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetamide (PubChem CID 67091271) has the molecular formula C31H33ClN4O4 and a molecular weight of 561.08 g/mol. Its IUPAC name is N-[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]-2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetamide.

Molecular Properties

• Compound Name: N-[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]-2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetamide
• PubChem CID: 67091271
• Molecular Formula: C31H33ClN4O4
• Molecular Weight: 561.08 g/mol
• Exact Mass: 560.22
• IUPAC Name: N-[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]-2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetamide
• SMILES: CC(C)(C)c1cc(NC(=O)C(=O)c2ccc(OCCN3CCOCC3)c3ccccc23)n(-c2ccccc2Cl)n1
• InChI: InChI=1S/C31H33ClN4O4/c1-31(2,3)27-20-28(36(34-27)25-11-7-6-10-24(25)32)33-30(38)29(37)23-12-13-26(22-9-5-4-8-21(22)23)40-19-16-35-14-17-39-18-15-35/h4-13,20H,14-19H2,1-3H3,(H,33,38)
• InChIKey: OOLGXTRXXACWEA-UHFFFAOYSA-N
• XLogP: 5.51
• 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	561.08
LogP ≤ 5	5.51
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-(2-chlorophenyl)pyrazol-5-yl]-2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetamide?

The IUPAC name of N-[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]-2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetamide (CID 67091271) is N-[3-tert-butyl-1-(2-chlorophenyl)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-(2-chlorophenyl)pyrazol-5-yl]-2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetamide?

The canonical SMILES for N-[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]-2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetamide is CC(C)(C)c1cc(NC(=O)C(=O)c2ccc(OCCN3CCOCC3)c3ccccc23)n(-c2ccccc2Cl)n1.

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

The InChIKey is OOLGXTRXXACWEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33ClN4O4/c1-31(2,3)27-20-28(36(34-27)25-11-7-6-10-24(25)32)33-30(38)29(37)23-12-13-26(22-9-5-4-8-21(22)23)40-19-16-35-14-17-39-18-15-35/h4-13,20H,14-19H2,1-3H3,(H,33,38).

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

N-[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]-2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetamide has a molecular weight of 561.08 g/mol, XLogP of 5.51, 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-(2-chlorophenyl)pyrazol-5-yl]-2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetamide is sourced from PubChem (CID 67091271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).