But-3-yn-2-one;ethyl 3-acetyl-1H-pyrazole-5-carboxylate;ethyl 2-diazoacetate

C₁₆H₂₀N₄O₆ — CID 158869453

About But-3-yn-2-one;ethyl 3-acetyl-1H-pyrazole-5-carboxylate;ethyl 2-diazoacetate

But-3-yn-2-one;ethyl 3-acetyl-1H-pyrazole-5-carboxylate;ethyl 2-diazoacetate (PubChem CID 158869453) has the molecular formula C₁₆H₂₀N₄O₆ and a molecular weight of 364.36 g/mol. Its IUPAC name is but-3-yn-2-one;ethyl 3-acetyl-1H-pyrazole-5-carboxylate;ethyl 2-diazoacetate.

Molecular Properties

• Compound Name: But-3-yn-2-one;ethyl 3-acetyl-1H-pyrazole-5-carboxylate;ethyl 2-diazoacetate
• PubChem CID: 158869453
• Molecular Formula: C₁₆H₂₀N₄O₆
• Molecular Weight: 364.36 g/mol
• Exact Mass: 364.14
• IUPAC Name: but-3-yn-2-one;ethyl 3-acetyl-1H-pyrazole-5-carboxylate;ethyl 2-diazoacetate
• SMILES: C#CC(C)=O.CCOC(=O)C=[N+]=[N-].CCOC(=O)c1cc(C(C)=O)n[nH]1
• InChI: InChI=1S/C8H10N2O3.C4H6N2O2.C4H4O/c1-3-13-8(12)7-4-6(5(2)11)9-10-7;1-2-8-4(7)3-6-5;1-3-4(2)5/h4H,3H2,1-2H3,(H,9,10);3H,2H2,1H3;1H,2H3
• InChIKey: JBQRKEIMLLAXBE-UHFFFAOYSA-N
• XLogP: 0.85
• TPSA: 151.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	364.36
LogP ≤ 5	0.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of But-3-yn-2-one;ethyl 3-acetyl-1H-pyrazole-5-carboxylate;ethyl 2-diazoacetate?

The IUPAC name of But-3-yn-2-one;ethyl 3-acetyl-1H-pyrazole-5-carboxylate;ethyl 2-diazoacetate (CID 158869453) is but-3-yn-2-one;ethyl 3-acetyl-1H-pyrazole-5-carboxylate;ethyl 2-diazoacetate.

What is the SMILES notation for But-3-yn-2-one;ethyl 3-acetyl-1H-pyrazole-5-carboxylate;ethyl 2-diazoacetate?

The canonical SMILES for But-3-yn-2-one;ethyl 3-acetyl-1H-pyrazole-5-carboxylate;ethyl 2-diazoacetate is C#CC(C)=O.CCOC(=O)C=[N+]=[N-].CCOC(=O)c1cc(C(C)=O)n[nH]1.

What is the InChIKey of But-3-yn-2-one;ethyl 3-acetyl-1H-pyrazole-5-carboxylate;ethyl 2-diazoacetate?

The InChIKey is JBQRKEIMLLAXBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O3.C4H6N2O2.C4H4O/c1-3-13-8(12)7-4-6(5(2)11)9-10-7;1-2-8-4(7)3-6-5;1-3-4(2)5/h4H,3H2,1-2H3,(H,9,10);3H,2H2,1H3;1H,2H3.

What are the key properties of But-3-yn-2-one;ethyl 3-acetyl-1H-pyrazole-5-carboxylate;ethyl 2-diazoacetate?

But-3-yn-2-one;ethyl 3-acetyl-1H-pyrazole-5-carboxylate;ethyl 2-diazoacetate has a molecular weight of 364.36 g/mol, XLogP of 0.85, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for But-3-yn-2-one;ethyl 3-acetyl-1H-pyrazole-5-carboxylate;ethyl 2-diazoacetate is sourced from PubChem (CID 158869453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158869453 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.