ethyl 4-hydroxy-2-oxo-4-pyridin-2-ylbut-3-enoate;ethyl 3-pyridin-2-yl-1H-pyrazole-5-carboxylate;methane

C24H30N4O6 — CID 157453320

IUPACethyl 4-hydroxy-2-oxo-4-pyridin-2-ylbut-3-enoate;ethyl 3-pyridin-2-yl-1H-pyrazole-5-carboxylate;methane
SMILESC.C.CCOC(=O)C(=O)C=C(O)c1ccccn1.CCOC(=O)c1cc(-c2ccccn2)n[nH]1
InChIInChI=1S/C11H11N3O2.C11H11NO4.2CH4/c1-2-16-11(15)10-7-9(13-14-10)8-5-3-4-6-12-8;1-2-16-11(15)10(14)7-9(13)8-5-3-4-6-12-8;;/h3-7H,2H2,1H3,(H,13,14);3-7,13H,2H2,1H3;2*1H4
InChIKeyUSIROAMYCKNQHD-UHFFFAOYSA-N
MW470.53 g/mol
LogP4.03
Rot. Bonds7

About ethyl 4-hydroxy-2-oxo-4-pyridin-2-ylbut-3-enoate;ethyl 3-pyridin-2-yl-1H-pyrazole-5-carboxylate;methane

ethyl 4-hydroxy-2-oxo-4-pyridin-2-ylbut-3-enoate;ethyl 3-pyridin-2-yl-1H-pyrazole-5-carboxylate;methane (PubChem CID 157453320) has the molecular formula C24H30N4O6 and a molecular weight of 470.53 g/mol. Its IUPAC name is ethyl 4-hydroxy-2-oxo-4-pyridin-2-ylbut-3-enoate;ethyl 3-pyridin-2-yl-1H-pyrazole-5-carboxylate;methane.

Molecular Properties

Compound Nameethyl 4-hydroxy-2-oxo-4-pyridin-2-ylbut-3-enoate;ethyl 3-pyridin-2-yl-1H-pyrazole-5-carboxylate;methane
PubChem CID157453320
Molecular FormulaC24H30N4O6
Molecular Weight470.53 g/mol
Exact Mass470.22
IUPAC Nameethyl 4-hydroxy-2-oxo-4-pyridin-2-ylbut-3-enoate;ethyl 3-pyridin-2-yl-1H-pyrazole-5-carboxylate;methane
SMILESC.C.CCOC(=O)C(=O)C=C(O)c1ccccn1.CCOC(=O)c1cc(-c2ccccn2)n[nH]1
InChIInChI=1S/C11H11N3O2.C11H11NO4.2CH4/c1-2-16-11(15)10-7-9(13-14-10)8-5-3-4-6-12-8;1-2-16-11(15)10(14)7-9(13)8-5-3-4-6-12-8;;/h3-7H,2H2,1H3,(H,13,14);3-7,13H,2H2,1H3;2*1H4
InChIKeyUSIROAMYCKNQHD-UHFFFAOYSA-N
XLogP4.03
TPSA144.36 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.53
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(2-Pyridinyl)-1H-pyrazole-5-carboxylic acid
CID 665156
Ethyl 3-(pyridin-2-yl)-1H-pyrazole-5-carboxylate
CID 612416
US9840501, Example 91
CID 118485046
US9840501, Example 97
CID 118485072
US11365192, Example 29-1
CID 142526882
US11365192, Example 71-14
CID 156324018
3-(Pyridin-2-yl)-1H-pyrazole-5-carboxylic acid hydrochloride
CID 46735938
methyl 3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxylate
CID 4737239
US11365192, Example 29-2
CID 142526840
ethyl 5-(5-fluoro-2-pyridyl)-1-(3-pyridyl)-1H-pyrazole-3-carboxylate
CID 23143468
Ethyl 5-(3-Fluoropyridin-2-yl)-1H-pyrazole-3-carboxylate
CID 118048153
Methyl 4-fluoro-1-[3-[(2-hydroxyacetyl)amino]propyl]-5-pyridin-2-ylpyrazole-3-carboxylate
CID 118313312

Frequently Asked Questions

What is the IUPAC name of ethyl 4-hydroxy-2-oxo-4-pyridin-2-ylbut-3-enoate;ethyl 3-pyridin-2-yl-1H-pyrazole-5-carboxylate;methane?
The IUPAC name of ethyl 4-hydroxy-2-oxo-4-pyridin-2-ylbut-3-enoate;ethyl 3-pyridin-2-yl-1H-pyrazole-5-carboxylate;methane (CID 157453320) is ethyl 4-hydroxy-2-oxo-4-pyridin-2-ylbut-3-enoate;ethyl 3-pyridin-2-yl-1H-pyrazole-5-carboxylate;methane.
What is the SMILES notation for ethyl 4-hydroxy-2-oxo-4-pyridin-2-ylbut-3-enoate;ethyl 3-pyridin-2-yl-1H-pyrazole-5-carboxylate;methane?
The canonical SMILES for ethyl 4-hydroxy-2-oxo-4-pyridin-2-ylbut-3-enoate;ethyl 3-pyridin-2-yl-1H-pyrazole-5-carboxylate;methane is C.C.CCOC(=O)C(=O)C=C(O)c1ccccn1.CCOC(=O)c1cc(-c2ccccn2)n[nH]1.
What is the InChIKey of ethyl 4-hydroxy-2-oxo-4-pyridin-2-ylbut-3-enoate;ethyl 3-pyridin-2-yl-1H-pyrazole-5-carboxylate;methane?
The InChIKey is USIROAMYCKNQHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O2.C11H11NO4.2CH4/c1-2-16-11(15)10-7-9(13-14-10)8-5-3-4-6-12-8;1-2-16-11(15)10(14)7-9(13)8-5-3-4-6-12-8;;/h3-7H,2H2,1H3,(H,13,14);3-7,13H,2H2,1H3;2*1H4.
What are the key properties of ethyl 4-hydroxy-2-oxo-4-pyridin-2-ylbut-3-enoate;ethyl 3-pyridin-2-yl-1H-pyrazole-5-carboxylate;methane?
ethyl 4-hydroxy-2-oxo-4-pyridin-2-ylbut-3-enoate;ethyl 3-pyridin-2-yl-1H-pyrazole-5-carboxylate;methane has a molecular weight of 470.53 g/mol, XLogP of 4.03, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-hydroxy-2-oxo-4-pyridin-2-ylbut-3-enoate;ethyl 3-pyridin-2-yl-1H-pyrazole-5-carboxylate;methane is sourced from PubChem (CID 157453320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).