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

C21H25N7O6 — CID 159094650

IUPACethyl 2-formyl-3-oxopropanoate;ethyl 1-pyridin-4-ylpyrazole-4-carboxylate;pyridazin-4-ylhydrazine
SMILESCCOC(=O)C(C=O)C=O.CCOC(=O)c1cnn(-c2ccncc2)c1.NNc1ccnnc1
InChIInChI=1S/C11H11N3O2.C6H8O4.C4H6N4/c1-2-16-11(15)9-7-13-14(8-9)10-3-5-12-6-4-10;1-2-10-6(9)5(3-7)4-8;5-8-4-1-2-6-7-3-4/h3-8H,2H2,1H3;3-5H,2H2,1H3;1-3H,5H2,(H,6,8)
InChIKeyKCMYAVXRCXIXOZ-UHFFFAOYSA-N
MW471.47 g/mol
LogP0.77
Rot. Bonds8

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

ethyl 2-formyl-3-oxopropanoate;ethyl 1-pyridin-4-ylpyrazole-4-carboxylate;pyridazin-4-ylhydrazine (PubChem CID 159094650) has the molecular formula C21H25N7O6 and a molecular weight of 471.47 g/mol. Its IUPAC name is ethyl 2-formyl-3-oxopropanoate;ethyl 1-pyridin-4-ylpyrazole-4-carboxylate;pyridazin-4-ylhydrazine.

Molecular Properties

Compound Nameethyl 2-formyl-3-oxopropanoate;ethyl 1-pyridin-4-ylpyrazole-4-carboxylate;pyridazin-4-ylhydrazine
PubChem CID159094650
Molecular FormulaC21H25N7O6
Molecular Weight471.47 g/mol
Exact Mass471.19
IUPAC Nameethyl 2-formyl-3-oxopropanoate;ethyl 1-pyridin-4-ylpyrazole-4-carboxylate;pyridazin-4-ylhydrazine
SMILESCCOC(=O)C(C=O)C=O.CCOC(=O)c1cnn(-c2ccncc2)c1.NNc1ccnnc1
InChIInChI=1S/C11H11N3O2.C6H8O4.C4H6N4/c1-2-16-11(15)9-7-13-14(8-9)10-3-5-12-6-4-10;1-2-10-6(9)5(3-7)4-8;5-8-4-1-2-6-7-3-4/h3-8H,2H2,1H3;3-5H,2H2,1H3;1-3H,5H2,(H,6,8)
InChIKeyKCMYAVXRCXIXOZ-UHFFFAOYSA-N
XLogP0.77
TPSA181.28 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.47
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

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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Related Compounds

Ethyl 1-(pyridin-3-yl)-1H-pyrazole-4-carboxylate
CID 11160257
ethyl 1-(pyridin-4-yl)-1H-pyrazole-4-carboxylate
CID 56956203
(4-Ethylmorpholin-3-yl) 1-pyridin-3-ylpyrazole-4-carboxylate
CID 155759017
Ethyl 1-[[5-(3-azabicyclo[3.1.0]hexan-3-yl)-2-pyridinyl]methyl]pyrazole-4-carboxylate
CID 156826227
Ethyl 2-formyl-3-oxopropanoate;ethyl 1-pyridazin-4-ylpyrazole-4-carboxylate;pyridazin-4-ylhydrazine
CID 158485502
Ethyl 1-pyridin-3-ylpyrazole-4-carboxylate;2-methylpropanedial;pyridazin-4-ylhydrazine
CID 159341662
Ethyl 1-pyridin-3-ylpyrazole-4-carboxylate;1-pyridin-3-ylpyrazole-4-carboxylic acid
CID 160719929
3-bromopyridine;ethyl 1H-pyrazole-4-carboxylate;ethyl 1-pyridin-3-ylpyrazole-4-carboxylate
CID 160828524
4-chloropyridine;ethyl 1H-pyrazole-4-carboxylate;ethyl 1-pyridin-4-ylpyrazole-4-carboxylate
CID 162010450
Ethyl 5-iodo-1-pyridin-3-ylpyrazole-4-carboxylate
CID 169213458
Ethyl 1-(2-amino-1-pyridin-4-ylethyl)pyrazole-4-carboxylate
CID 81497477
Ethyl 1-(3-amino-4-pyridinyl)pyrazole-4-carboxylate
CID 81497562

Frequently Asked Questions

What is the IUPAC name of ethyl 2-formyl-3-oxopropanoate;ethyl 1-pyridin-4-ylpyrazole-4-carboxylate;pyridazin-4-ylhydrazine?
The IUPAC name of ethyl 2-formyl-3-oxopropanoate;ethyl 1-pyridin-4-ylpyrazole-4-carboxylate;pyridazin-4-ylhydrazine (CID 159094650) is ethyl 2-formyl-3-oxopropanoate;ethyl 1-pyridin-4-ylpyrazole-4-carboxylate;pyridazin-4-ylhydrazine.
What is the SMILES notation for ethyl 2-formyl-3-oxopropanoate;ethyl 1-pyridin-4-ylpyrazole-4-carboxylate;pyridazin-4-ylhydrazine?
The canonical SMILES for ethyl 2-formyl-3-oxopropanoate;ethyl 1-pyridin-4-ylpyrazole-4-carboxylate;pyridazin-4-ylhydrazine is CCOC(=O)C(C=O)C=O.CCOC(=O)c1cnn(-c2ccncc2)c1.NNc1ccnnc1.
What is the InChIKey of ethyl 2-formyl-3-oxopropanoate;ethyl 1-pyridin-4-ylpyrazole-4-carboxylate;pyridazin-4-ylhydrazine?
The InChIKey is KCMYAVXRCXIXOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O2.C6H8O4.C4H6N4/c1-2-16-11(15)9-7-13-14(8-9)10-3-5-12-6-4-10;1-2-10-6(9)5(3-7)4-8;5-8-4-1-2-6-7-3-4/h3-8H,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-pyridin-4-ylpyrazole-4-carboxylate;pyridazin-4-ylhydrazine?
ethyl 2-formyl-3-oxopropanoate;ethyl 1-pyridin-4-ylpyrazole-4-carboxylate;pyridazin-4-ylhydrazine has a molecular weight of 471.47 g/mol, XLogP of 0.77, 8 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-formyl-3-oxopropanoate;ethyl 1-pyridin-4-ylpyrazole-4-carboxylate;pyridazin-4-ylhydrazine is sourced from PubChem (CID 159094650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).