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

C33H39N5O4 — CID 173045490

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

N-[3-tert-butyl-4-methyl-1-(4-methylphenyl)pyrazol-5-yl]-2-hydroxyimino-2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]acetamide (PubChem CID 173045490) has the molecular formula C33H39N5O4 and a molecular weight of 569.71 g/mol. Its IUPAC name is N-[3-tert-butyl-4-methyl-1-(4-methylphenyl)pyrazol-5-yl]-2-hydroxyimino-2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]acetamide.

Molecular Properties

• Compound Name: N-[3-tert-butyl-4-methyl-1-(4-methylphenyl)pyrazol-5-yl]-2-hydroxyimino-2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]acetamide
• PubChem CID: 173045490
• Molecular Formula: C33H39N5O4
• Molecular Weight: 569.71 g/mol
• Exact Mass: 569.30
• IUPAC Name: N-[3-tert-butyl-4-methyl-1-(4-methylphenyl)pyrazol-5-yl]-2-hydroxyimino-2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]acetamide
• SMILES: Cc1ccc(-n2nc(C(C)(C)C)c(C)c2NC(=O)C(=NO)c2ccc(OCCN3CCOCC3)c3ccccc23)cc1
• InChI: InChI=1S/C33H39N5O4/c1-22-10-12-24(13-11-22)38-31(23(2)30(35-38)33(3,4)5)34-32(39)29(36-40)27-14-15-28(26-9-7-6-8-25(26)27)42-21-18-37-16-19-41-20-17-37/h6-15,40H,16-21H2,1-5H3,(H,34,39)
• InChIKey: METKAUILGHGXLG-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 101.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.71
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[3-tert-butyl-4-methyl-1-(4-methylphenyl)pyrazol-5-yl]-2-hydroxyimino-2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]acetamide (CID 173045490) is N-[3-tert-butyl-4-methyl-1-(4-methylphenyl)pyrazol-5-yl]-2-hydroxyimino-2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]acetamide.

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

The canonical SMILES for N-[3-tert-butyl-4-methyl-1-(4-methylphenyl)pyrazol-5-yl]-2-hydroxyimino-2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]acetamide is Cc1ccc(-n2nc(C(C)(C)C)c(C)c2NC(=O)C(=NO)c2ccc(OCCN3CCOCC3)c3ccccc23)cc1.

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

The InChIKey is METKAUILGHGXLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N5O4/c1-22-10-12-24(13-11-22)38-31(23(2)30(35-38)33(3,4)5)34-32(39)29(36-40)27-14-15-28(26-9-7-6-8-25(26)27)42-21-18-37-16-19-41-20-17-37/h6-15,40H,16-21H2,1-5H3,(H,34,39).

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

N-[3-tert-butyl-4-methyl-1-(4-methylphenyl)pyrazol-5-yl]-2-hydroxyimino-2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]acetamide has a molecular weight of 569.71 g/mol, XLogP of 5.47, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-tert-butyl-4-methyl-1-(4-methylphenyl)pyrazol-5-yl]-2-hydroxyimino-2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]acetamide is sourced from PubChem (CID 173045490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).