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

C33H37N9O8 — CID 158639106

IUPACmethyl 2,4-dioxo-4-pyridin-3-ylbutanoate;methylhydrazine;methyl 1-methyl-3-pyridin-3-ylpyrazole-5-carboxylate;methyl 1-methyl-5-pyridin-3-ylpyrazole-3-carboxylate
SMILESCNN.COC(=O)C(=O)CC(=O)c1cccnc1.COC(=O)c1cc(-c2cccnc2)n(C)n1.COC(=O)c1cc(-c2cccnc2)nn1C
InChIInChI=1S/2C11H11N3O2.C10H9NO4.CH6N2/c1-14-10(8-4-3-5-12-7-8)6-9(13-14)11(15)16-2;1-14-10(11(15)16-2)6-9(13-14)8-4-3-5-12-7-8;1-15-10(14)9(13)5-8(12)7-3-2-4-11-6-7;1-3-2/h2*3-7H,1-2H3;2-4,6H,5H2,1H3;3H,2H2,1H3
InChIKeyIADLUZDWEXBACN-UHFFFAOYSA-N
MW687.71 g/mol
LogP2.01
Rot. Bonds8

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

methyl 2,4-dioxo-4-pyridin-3-ylbutanoate;methylhydrazine;methyl 1-methyl-3-pyridin-3-ylpyrazole-5-carboxylate;methyl 1-methyl-5-pyridin-3-ylpyrazole-3-carboxylate (PubChem CID 158639106) has the molecular formula C33H37N9O8 and a molecular weight of 687.71 g/mol. Its IUPAC name is methyl 2,4-dioxo-4-pyridin-3-ylbutanoate;methylhydrazine;methyl 1-methyl-3-pyridin-3-ylpyrazole-5-carboxylate;methyl 1-methyl-5-pyridin-3-ylpyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 2,4-dioxo-4-pyridin-3-ylbutanoate;methylhydrazine;methyl 1-methyl-3-pyridin-3-ylpyrazole-5-carboxylate;methyl 1-methyl-5-pyridin-3-ylpyrazole-3-carboxylate
PubChem CID158639106
Molecular FormulaC33H37N9O8
Molecular Weight687.71 g/mol
Exact Mass687.28
IUPAC Namemethyl 2,4-dioxo-4-pyridin-3-ylbutanoate;methylhydrazine;methyl 1-methyl-3-pyridin-3-ylpyrazole-5-carboxylate;methyl 1-methyl-5-pyridin-3-ylpyrazole-3-carboxylate
SMILESCNN.COC(=O)C(=O)CC(=O)c1cccnc1.COC(=O)c1cc(-c2cccnc2)n(C)n1.COC(=O)c1cc(-c2cccnc2)nn1C
InChIInChI=1S/2C11H11N3O2.C10H9NO4.CH6N2/c1-14-10(8-4-3-5-12-7-8)6-9(13-14)11(15)16-2;1-14-10(11(15)16-2)6-9(13-14)8-4-3-5-12-7-8;1-15-10(14)9(13)5-8(12)7-3-2-4-11-6-7;1-3-2/h2*3-7H,1-2H3;2-4,6H,5H2,1H3;3H,2H2,1H3
InChIKeyIADLUZDWEXBACN-UHFFFAOYSA-N
XLogP2.01
TPSA225.40 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.71
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 2,4-dioxo-4-pyridin-3-ylbutanoate;methylhydrazine;methyl 1-methyl-3-pyridin-3-ylpyrazole-5-carboxylate;methyl 1-methyl-5-pyridin-3-ylpyrazole-3-carboxylate with MolForge

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Related Compounds

Ethyl 2,4-dioxo-4-pyridin-3-ylbutanoate;ethyl 1-methyl-3-pyridin-3-ylpyrazole-5-carboxylate
CID 157244263
(2,4-Dioxo-4-pyridin-3-ylbutanoyl)-methylideneoxidanium;methylhydrazine;methyl 1-methyl-3-pyridin-3-ylpyrazole-5-carboxylate;methyl 1-methyl-5-pyridin-3-ylpyrazole-3-carboxylate
CID 157282335
ethyl 2,4-dioxo-4-phenylbutanoate;ethyl 2-oxopropanoate;ethyl 3-phenyl-1H-pyrazole-5-carboxylate;[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methanamine;N-[[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]-3-phenyl-1H-pyrazole-5-carboxamide;1-phenylethanone;3-phenyl-2H-pyrrole-5-carboxylic acid
CID 159040192
2-(5-tert-butyl-1H-pyrazol-3-yl)pyridine;4,4-dimethyl-1-pyridin-2-ylpentane-1,3-dione;methyl pyridine-2-carboxylate
CID 159204737
Ethyl 2,4-dioxo-4-phenylbutanoate;ethyl 1-methyl-3-phenylpyrazole-5-carboxylate;[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methanamine;3-[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]-1-(1-methyl-3-phenylpyrazol-5-yl)propan-1-one;1-methyl-3-phenylpyrazole-5-carboxylic acid
CID 159252603
Methyl 6-(6-methyl-2-pyridin-3-ylpyrazolo[1,5-a]pyridine-3-carbonyl)pyridine-2-carboxylate
CID 159819687
Ethyl 2,4-dioxo-4-phenylbutanoate;ethyl 1-methyl-5-phenylpyrazole-3-carboxylate;[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methanamine;3-[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]-1-(1-methyl-5-phenylpyrazol-3-yl)propan-1-one;1-methyl-5-phenylpyrazole-3-carboxylic acid
CID 159903158
Ethyl 1-methyl-3-pyridin-3-ylpyrazole-5-carboxylate;1-methyl-3-pyridin-3-ylpyrazole-5-carboxylic acid
CID 160037525
Ethyl 2,4-dioxopentanoate;ethyl 2-isoquinolin-4-yl-5-methylpyrazole-3-carboxylate;isoquinolin-4-ylhydrazine;2-isoquinolin-4-yl-5-methylpyrazole-3-carboxylic acid;methane
CID 160646251
Lithium;methyl 1-methyl-3-pyridin-3-ylpyrazole-5-carboxylate;1-methyl-3-pyridin-3-ylpyrazole-5-carboxylic acid;hydroxide;hydrate
CID 160779851
(2,4-Dioxo-4-phenylbutanoyl)-methylideneoxidanium;methylhydrazine;methyl 1-methyl-3-phenylpyrazole-5-carboxylate;methyl 1-methyl-5-phenylpyrazole-3-carboxylate
CID 160927055
diethyl oxalate;ethyl 2,4-dioxo-4-pyridin-2-ylbutanoate;ethyl 3-pyridin-2-yl-1H-pyrazole-5-carboxylate;[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methanamine;3-[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]-1-(3-pyridin-2-yl-1H-pyrazol-5-yl)propan-1-one;1-pyridin-2-ylethanone;3-pyridin-2-yl-1H-pyrazole-5-carboxylic acid
CID 161099253

Frequently Asked Questions

What is the IUPAC name of methyl 2,4-dioxo-4-pyridin-3-ylbutanoate;methylhydrazine;methyl 1-methyl-3-pyridin-3-ylpyrazole-5-carboxylate;methyl 1-methyl-5-pyridin-3-ylpyrazole-3-carboxylate?
The IUPAC name of methyl 2,4-dioxo-4-pyridin-3-ylbutanoate;methylhydrazine;methyl 1-methyl-3-pyridin-3-ylpyrazole-5-carboxylate;methyl 1-methyl-5-pyridin-3-ylpyrazole-3-carboxylate (CID 158639106) is methyl 2,4-dioxo-4-pyridin-3-ylbutanoate;methylhydrazine;methyl 1-methyl-3-pyridin-3-ylpyrazole-5-carboxylate;methyl 1-methyl-5-pyridin-3-ylpyrazole-3-carboxylate.
What is the SMILES notation for methyl 2,4-dioxo-4-pyridin-3-ylbutanoate;methylhydrazine;methyl 1-methyl-3-pyridin-3-ylpyrazole-5-carboxylate;methyl 1-methyl-5-pyridin-3-ylpyrazole-3-carboxylate?
The canonical SMILES for methyl 2,4-dioxo-4-pyridin-3-ylbutanoate;methylhydrazine;methyl 1-methyl-3-pyridin-3-ylpyrazole-5-carboxylate;methyl 1-methyl-5-pyridin-3-ylpyrazole-3-carboxylate is CNN.COC(=O)C(=O)CC(=O)c1cccnc1.COC(=O)c1cc(-c2cccnc2)n(C)n1.COC(=O)c1cc(-c2cccnc2)nn1C.
What is the InChIKey of methyl 2,4-dioxo-4-pyridin-3-ylbutanoate;methylhydrazine;methyl 1-methyl-3-pyridin-3-ylpyrazole-5-carboxylate;methyl 1-methyl-5-pyridin-3-ylpyrazole-3-carboxylate?
The InChIKey is IADLUZDWEXBACN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H11N3O2.C10H9NO4.CH6N2/c1-14-10(8-4-3-5-12-7-8)6-9(13-14)11(15)16-2;1-14-10(11(15)16-2)6-9(13-14)8-4-3-5-12-7-8;1-15-10(14)9(13)5-8(12)7-3-2-4-11-6-7;1-3-2/h2*3-7H,1-2H3;2-4,6H,5H2,1H3;3H,2H2,1H3.
What are the key properties of methyl 2,4-dioxo-4-pyridin-3-ylbutanoate;methylhydrazine;methyl 1-methyl-3-pyridin-3-ylpyrazole-5-carboxylate;methyl 1-methyl-5-pyridin-3-ylpyrazole-3-carboxylate?
methyl 2,4-dioxo-4-pyridin-3-ylbutanoate;methylhydrazine;methyl 1-methyl-3-pyridin-3-ylpyrazole-5-carboxylate;methyl 1-methyl-5-pyridin-3-ylpyrazole-3-carboxylate has a molecular weight of 687.71 g/mol, XLogP of 2.01, 8 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,4-dioxo-4-pyridin-3-ylbutanoate;methylhydrazine;methyl 1-methyl-3-pyridin-3-ylpyrazole-5-carboxylate;methyl 1-methyl-5-pyridin-3-ylpyrazole-3-carboxylate is sourced from PubChem (CID 158639106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).