ethyl 2,4-dioxo-4-pyridin-3-ylbutanoate;ethyl 1-methyl-3-pyridin-3-ylpyrazole-5-carboxylate

C23H24N4O6 — CID 157244263

IUPACethyl 2,4-dioxo-4-pyridin-3-ylbutanoate;ethyl 1-methyl-3-pyridin-3-ylpyrazole-5-carboxylate
SMILESCCOC(=O)C(=O)CC(=O)c1cccnc1.CCOC(=O)c1cc(-c2cccnc2)nn1C
InChIInChI=1S/C12H13N3O2.C11H11NO4/c1-3-17-12(16)11-7-10(14-15(11)2)9-5-4-6-13-8-9;1-2-16-11(15)10(14)6-9(13)8-4-3-5-12-7-8/h4-8H,3H2,1-2H3;3-5,7H,2,6H2,1H3
InChIKeyAVOLZWOIECFYAV-UHFFFAOYSA-N
MW452.47 g/mol
LogP2.45
Rot. Bonds8

About ethyl 2,4-dioxo-4-pyridin-3-ylbutanoate;ethyl 1-methyl-3-pyridin-3-ylpyrazole-5-carboxylate

ethyl 2,4-dioxo-4-pyridin-3-ylbutanoate;ethyl 1-methyl-3-pyridin-3-ylpyrazole-5-carboxylate (PubChem CID 157244263) has the molecular formula C23H24N4O6 and a molecular weight of 452.47 g/mol. Its IUPAC name is ethyl 2,4-dioxo-4-pyridin-3-ylbutanoate;ethyl 1-methyl-3-pyridin-3-ylpyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2,4-dioxo-4-pyridin-3-ylbutanoate;ethyl 1-methyl-3-pyridin-3-ylpyrazole-5-carboxylate
PubChem CID157244263
Molecular FormulaC23H24N4O6
Molecular Weight452.47 g/mol
Exact Mass452.17
IUPAC Nameethyl 2,4-dioxo-4-pyridin-3-ylbutanoate;ethyl 1-methyl-3-pyridin-3-ylpyrazole-5-carboxylate
SMILESCCOC(=O)C(=O)CC(=O)c1cccnc1.CCOC(=O)c1cc(-c2cccnc2)nn1C
InChIInChI=1S/C12H13N3O2.C11H11NO4/c1-3-17-12(16)11-7-10(14-15(11)2)9-5-4-6-13-8-9;1-2-16-11(15)10(14)6-9(13)8-4-3-5-12-7-8/h4-8H,3H2,1-2H3;3-5,7H,2,6H2,1H3
InChIKeyAVOLZWOIECFYAV-UHFFFAOYSA-N
XLogP2.45
TPSA130.34 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.47
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

Ethyl 1-(2-methylphenyl)-3-pyridin-3-ylpyrazole-5-carboxylate
CID 2405912
4-Benzoyl-1-m-tolyl-1H-pyrazole-3-carboxylic acid ethyl ester
CID 706767
Dimethyl pyrazolo(1,5-a)pyridine-2,3-dicarboxylate
CID 2794621
Ethyl 1-pyridin-2-yl-3-pyridin-3-ylpyrazole-5-carboxylate
CID 2998819
ethyl 4-benzoyl-1-(4-methylphenyl)-1H-pyrazole-3-carboxylate
CID 11948801
Ethyl 3-phenyl-1-[(3-pyridin-3-yl-4,5-dihydro-1,2-oxazol-5-yl)methyl]pyrazole-5-carboxylate
CID 23724281
Ethyl 2-phenyl-5-pyridin-3-ylpyrazole-3-carboxylate
CID 2342155
Ethyl 1-[(6-chloropyridin-3-yl)methyl]-3-phenyl-1H-pyrazole-5-carboxylate
CID 139071141
Ethyl 1,4-dimethyl-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazole-3-carboxylate
CID 172639005
Ethyl 3-(2-methylphenyl)-1-[(3-pyridin-3-yl-4,5-dihydro-1,2-oxazol-5-yl)methyl]pyrazole-5-carboxylate
CID 42601287
6-[4-(1-Methylpyrazole-3-carbonyl)morpholin-2-yl]pyridine-3-carboxamide
CID 110271999
Ethyl 2-[1-methyl-4-(3-morpholin-4-ylphenyl)pyrazol-3-yl]pyridine-4-carboxylate
CID 164623500

Frequently Asked Questions

What is the IUPAC name of ethyl 2,4-dioxo-4-pyridin-3-ylbutanoate;ethyl 1-methyl-3-pyridin-3-ylpyrazole-5-carboxylate?
The IUPAC name of ethyl 2,4-dioxo-4-pyridin-3-ylbutanoate;ethyl 1-methyl-3-pyridin-3-ylpyrazole-5-carboxylate (CID 157244263) is ethyl 2,4-dioxo-4-pyridin-3-ylbutanoate;ethyl 1-methyl-3-pyridin-3-ylpyrazole-5-carboxylate.
What is the SMILES notation for ethyl 2,4-dioxo-4-pyridin-3-ylbutanoate;ethyl 1-methyl-3-pyridin-3-ylpyrazole-5-carboxylate?
The canonical SMILES for ethyl 2,4-dioxo-4-pyridin-3-ylbutanoate;ethyl 1-methyl-3-pyridin-3-ylpyrazole-5-carboxylate is CCOC(=O)C(=O)CC(=O)c1cccnc1.CCOC(=O)c1cc(-c2cccnc2)nn1C.
What is the InChIKey of ethyl 2,4-dioxo-4-pyridin-3-ylbutanoate;ethyl 1-methyl-3-pyridin-3-ylpyrazole-5-carboxylate?
The InChIKey is AVOLZWOIECFYAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2.C11H11NO4/c1-3-17-12(16)11-7-10(14-15(11)2)9-5-4-6-13-8-9;1-2-16-11(15)10(14)6-9(13)8-4-3-5-12-7-8/h4-8H,3H2,1-2H3;3-5,7H,2,6H2,1H3.
What are the key properties of ethyl 2,4-dioxo-4-pyridin-3-ylbutanoate;ethyl 1-methyl-3-pyridin-3-ylpyrazole-5-carboxylate?
ethyl 2,4-dioxo-4-pyridin-3-ylbutanoate;ethyl 1-methyl-3-pyridin-3-ylpyrazole-5-carboxylate has a molecular weight of 452.47 g/mol, XLogP of 2.45, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,4-dioxo-4-pyridin-3-ylbutanoate;ethyl 1-methyl-3-pyridin-3-ylpyrazole-5-carboxylate is sourced from PubChem (CID 157244263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).