N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-(5-oxo-1,2-dihydropyrazol-3-yl)acetamide

C₁₆H₁₄N₄O₃ — CID 135630055

About N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-(5-oxo-1,2-dihydropyrazol-3-yl)acetamide

N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-(5-oxo-1,2-dihydropyrazol-3-yl)acetamide (PubChem CID 135630055) has the molecular formula C₁₆H₁₄N₄O₃ and a molecular weight of 310.31 g/mol. Its IUPAC name is N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-(5-oxo-1,2-dihydropyrazol-3-yl)acetamide.

Molecular Properties

• Compound Name: N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-(5-oxo-1,2-dihydropyrazol-3-yl)acetamide
• PubChem CID: 135630055
• Molecular Formula: C₁₆H₁₄N₄O₃
• Molecular Weight: 310.31 g/mol
• Exact Mass: 310.11
• IUPAC Name: N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-(5-oxo-1,2-dihydropyrazol-3-yl)acetamide
• SMILES: O=C(Cc1cc(=O)[nH][nH]1)N/N=C/c1c(O)ccc2ccccc12
• InChI: InChI=1S/C16H14N4O3/c21-14-6-5-10-3-1-2-4-12(10)13(14)9-17-19-15(22)7-11-8-16(23)20-18-11/h1-6,8-9,21H,7H2,(H,19,22)(H2,18,20,23)/b17-9+
• InChIKey: IUICUMOPZWCBCJ-RQZCQDPDSA-N
• XLogP: 1.25
• TPSA: 110.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	310.31
LogP ≤ 5	1.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_A(479)', '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-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-(5-oxo-1,2-dihydropyrazol-3-yl)acetamide?

The IUPAC name of N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-(5-oxo-1,2-dihydropyrazol-3-yl)acetamide (CID 135630055) is N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-(5-oxo-1,2-dihydropyrazol-3-yl)acetamide.

What is the SMILES notation for N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-(5-oxo-1,2-dihydropyrazol-3-yl)acetamide?

The canonical SMILES for N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-(5-oxo-1,2-dihydropyrazol-3-yl)acetamide is O=C(Cc1cc(=O)[nH][nH]1)N/N=C/c1c(O)ccc2ccccc12.

What is the InChIKey of N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-(5-oxo-1,2-dihydropyrazol-3-yl)acetamide?

The InChIKey is IUICUMOPZWCBCJ-RQZCQDPDSA-N. The full InChI is InChI=1S/C16H14N4O3/c21-14-6-5-10-3-1-2-4-12(10)13(14)9-17-19-15(22)7-11-8-16(23)20-18-11/h1-6,8-9,21H,7H2,(H,19,22)(H2,18,20,23)/b17-9+.

What are the key properties of N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-(5-oxo-1,2-dihydropyrazol-3-yl)acetamide?

N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-(5-oxo-1,2-dihydropyrazol-3-yl)acetamide has a molecular weight of 310.31 g/mol, XLogP of 1.25, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-(5-oxo-1,2-dihydropyrazol-3-yl)acetamide is sourced from PubChem (CID 135630055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 135630055 — identifiers, structure, computed properties (public domain)

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