ethyl 2-formyl-3-oxopropanoate;ethyl 1-pyridazin-4-ylpyrazole-4-carboxylate;pyridazin-4-ylhydrazine

C20H24N8O6 — CID 158485502

IUPACethyl 2-formyl-3-oxopropanoate;ethyl 1-pyridazin-4-ylpyrazole-4-carboxylate;pyridazin-4-ylhydrazine
SMILESCCOC(=O)C(C=O)C=O.CCOC(=O)c1cnn(-c2ccnnc2)c1.NNc1ccnnc1
InChIInChI=1S/C10H10N4O2.C6H8O4.C4H6N4/c1-2-16-10(15)8-5-13-14(7-8)9-3-4-11-12-6-9;1-2-10-6(9)5(3-7)4-8;5-8-4-1-2-6-7-3-4/h3-7H,2H2,1H3;3-5H,2H2,1H3;1-3H,5H2,(H,6,8)
InChIKeyHIAXNDHGOOQDNA-UHFFFAOYSA-N
MW472.46 g/mol
LogP0.16
Rot. Bonds8

About ethyl 2-formyl-3-oxopropanoate;ethyl 1-pyridazin-4-ylpyrazole-4-carboxylate;pyridazin-4-ylhydrazine

ethyl 2-formyl-3-oxopropanoate;ethyl 1-pyridazin-4-ylpyrazole-4-carboxylate;pyridazin-4-ylhydrazine (PubChem CID 158485502) has the molecular formula C20H24N8O6 and a molecular weight of 472.46 g/mol. Its IUPAC name is ethyl 2-formyl-3-oxopropanoate;ethyl 1-pyridazin-4-ylpyrazole-4-carboxylate;pyridazin-4-ylhydrazine.

Molecular Properties

Compound Nameethyl 2-formyl-3-oxopropanoate;ethyl 1-pyridazin-4-ylpyrazole-4-carboxylate;pyridazin-4-ylhydrazine
PubChem CID158485502
Molecular FormulaC20H24N8O6
Molecular Weight472.46 g/mol
Exact Mass472.18
IUPAC Nameethyl 2-formyl-3-oxopropanoate;ethyl 1-pyridazin-4-ylpyrazole-4-carboxylate;pyridazin-4-ylhydrazine
SMILESCCOC(=O)C(C=O)C=O.CCOC(=O)c1cnn(-c2ccnnc2)c1.NNc1ccnnc1
InChIInChI=1S/C10H10N4O2.C6H8O4.C4H6N4/c1-2-16-10(15)8-5-13-14(7-8)9-3-4-11-12-6-9;1-2-10-6(9)5(3-7)4-8;5-8-4-1-2-6-7-3-4/h3-7H,2H2,1H3;3-5H,2H2,1H3;1-3H,5H2,(H,6,8)
InChIKeyHIAXNDHGOOQDNA-UHFFFAOYSA-N
XLogP0.16
TPSA194.17 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.46
LogP ≤ 50.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-formyl-3-oxopropanoate;ethyl 1-pyridazin-4-ylpyrazole-4-carboxylate;pyridazin-4-ylhydrazine?
The IUPAC name of ethyl 2-formyl-3-oxopropanoate;ethyl 1-pyridazin-4-ylpyrazole-4-carboxylate;pyridazin-4-ylhydrazine (CID 158485502) is ethyl 2-formyl-3-oxopropanoate;ethyl 1-pyridazin-4-ylpyrazole-4-carboxylate;pyridazin-4-ylhydrazine.
What is the SMILES notation for ethyl 2-formyl-3-oxopropanoate;ethyl 1-pyridazin-4-ylpyrazole-4-carboxylate;pyridazin-4-ylhydrazine?
The canonical SMILES for ethyl 2-formyl-3-oxopropanoate;ethyl 1-pyridazin-4-ylpyrazole-4-carboxylate;pyridazin-4-ylhydrazine is CCOC(=O)C(C=O)C=O.CCOC(=O)c1cnn(-c2ccnnc2)c1.NNc1ccnnc1.
What is the InChIKey of ethyl 2-formyl-3-oxopropanoate;ethyl 1-pyridazin-4-ylpyrazole-4-carboxylate;pyridazin-4-ylhydrazine?
The InChIKey is HIAXNDHGOOQDNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N4O2.C6H8O4.C4H6N4/c1-2-16-10(15)8-5-13-14(7-8)9-3-4-11-12-6-9;1-2-10-6(9)5(3-7)4-8;5-8-4-1-2-6-7-3-4/h3-7H,2H2,1H3;3-5H,2H2,1H3;1-3H,5H2,(H,6,8).
What are the key properties of ethyl 2-formyl-3-oxopropanoate;ethyl 1-pyridazin-4-ylpyrazole-4-carboxylate;pyridazin-4-ylhydrazine?
ethyl 2-formyl-3-oxopropanoate;ethyl 1-pyridazin-4-ylpyrazole-4-carboxylate;pyridazin-4-ylhydrazine has a molecular weight of 472.46 g/mol, XLogP of 0.16, 8 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-formyl-3-oxopropanoate;ethyl 1-pyridazin-4-ylpyrazole-4-carboxylate;pyridazin-4-ylhydrazine is sourced from PubChem (CID 158485502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).