N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-N'-[(E)-1-[4-(naphthalen-1-ylmethoxy)phenyl]ethylideneamino]oxamide

C32H29N5O4 — CID 19660439

About N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-N'-[(E)-1-[4-(naphthalen-1-ylmethoxy)phenyl]ethylideneamino]oxamide

N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-N'-[(E)-1-[4-(naphthalen-1-ylmethoxy)phenyl]ethylideneamino]oxamide (PubChem CID 19660439) has the molecular formula C32H29N5O4 and a molecular weight of 547.62 g/mol. Its IUPAC name is N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-N'-[(E)-1-[4-(naphthalen-1-ylmethoxy)phenyl]ethylideneamino]oxamide.

Molecular Properties

• Compound Name: N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-N'-[(E)-1-[4-(naphthalen-1-ylmethoxy)phenyl]ethylideneamino]oxamide
• PubChem CID: 19660439
• Molecular Formula: C32H29N5O4
• Molecular Weight: 547.62 g/mol
• Exact Mass: 547.22
• IUPAC Name: N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-N'-[(E)-1-[4-(naphthalen-1-ylmethoxy)phenyl]ethylideneamino]oxamide
• SMILES: C/C(=N\NC(=O)C(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O)c1ccc(OCc2cccc3ccccc23)cc1
• InChI: InChI=1S/C32H29N5O4/c1-21(23-16-18-27(19-17-23)41-20-25-12-9-11-24-10-7-8-15-28(24)25)34-35-31(39)30(38)33-29-22(2)36(3)37(32(29)40)26-13-5-4-6-14-26/h4-19H,20H2,1-3H3,(H,33,38)(H,35,39)/b34-21+
• InChIKey: UUDARDALZDYCET-KEIPNQJHSA-N
• XLogP: 4.70
• TPSA: 106.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.62
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-N'-[(E)-1-[4-(naphthalen-1-ylmethoxy)phenyl]ethylideneamino]oxamide?

The IUPAC name of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-N'-[(E)-1-[4-(naphthalen-1-ylmethoxy)phenyl]ethylideneamino]oxamide (CID 19660439) is N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-N'-[(E)-1-[4-(naphthalen-1-ylmethoxy)phenyl]ethylideneamino]oxamide.

What is the SMILES notation for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-N'-[(E)-1-[4-(naphthalen-1-ylmethoxy)phenyl]ethylideneamino]oxamide?

The canonical SMILES for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-N'-[(E)-1-[4-(naphthalen-1-ylmethoxy)phenyl]ethylideneamino]oxamide is C/C(=N\NC(=O)C(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O)c1ccc(OCc2cccc3ccccc23)cc1.

What is the InChIKey of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-N'-[(E)-1-[4-(naphthalen-1-ylmethoxy)phenyl]ethylideneamino]oxamide?

The InChIKey is UUDARDALZDYCET-KEIPNQJHSA-N. The full InChI is InChI=1S/C32H29N5O4/c1-21(23-16-18-27(19-17-23)41-20-25-12-9-11-24-10-7-8-15-28(24)25)34-35-31(39)30(38)33-29-22(2)36(3)37(32(29)40)26-13-5-4-6-14-26/h4-19H,20H2,1-3H3,(H,33,38)(H,35,39)/b34-21+.

What are the key properties of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-N'-[(E)-1-[4-(naphthalen-1-ylmethoxy)phenyl]ethylideneamino]oxamide?

N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-N'-[(E)-1-[4-(naphthalen-1-ylmethoxy)phenyl]ethylideneamino]oxamide has a molecular weight of 547.62 g/mol, XLogP of 4.70, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-N'-[(E)-1-[4-(naphthalen-1-ylmethoxy)phenyl]ethylideneamino]oxamide is sourced from PubChem (CID 19660439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).