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

C16H20N4O6 — CID 158869453

IUPACbut-3-yn-2-one;ethyl 3-acetyl-1H-pyrazole-5-carboxylate;ethyl 2-diazoacetate
SMILESC#CC(C)=O.CCOC(=O)C=[N+]=[N-].CCOC(=O)c1cc(C(C)=O)n[nH]1
InChIInChI=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
InChIKeyJBQRKEIMLLAXBE-UHFFFAOYSA-N
MW364.36 g/mol
LogP0.85
Rot. Bonds5

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 Namebut-3-yn-2-one;ethyl 3-acetyl-1H-pyrazole-5-carboxylate;ethyl 2-diazoacetate
PubChem CID158869453
Molecular FormulaC16H20N4O6
Molecular Weight364.36 g/mol
Exact Mass364.14
IUPAC Namebut-3-yn-2-one;ethyl 3-acetyl-1H-pyrazole-5-carboxylate;ethyl 2-diazoacetate
SMILESC#CC(C)=O.CCOC(=O)C=[N+]=[N-].CCOC(=O)c1cc(C(C)=O)n[nH]1
InChIInChI=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
InChIKeyJBQRKEIMLLAXBE-UHFFFAOYSA-N
XLogP0.85
TPSA151.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.36
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}

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Related Compounds

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CID 57356240

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).