(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

C33H36N9O8+ — CID 157282335

IUPAC(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
SMILESC=[O+]C(=O)C(=O)CC(=O)c1cccnc1.CNN.COC(=O)c1cc(-c2cccnc2)n(C)n1.COC(=O)c1cc(-c2cccnc2)nn1C
InChIInChI=1S/2C11H11N3O2.C10H8NO4.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,1,5H2;3H,2H2,1H3/q;;+1;
InChIKeyAZUSPTUCKUHXNM-UHFFFAOYSA-N
MW686.71 g/mol
LogP1.73
Rot. Bonds8

About (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

(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 (PubChem CID 157282335) has the molecular formula C33H36N9O8+ and a molecular weight of 686.71 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID157282335
Molecular FormulaC33H36N9O8+
Molecular Weight686.71 g/mol
Exact Mass686.27
IUPAC Name(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
SMILESC=[O+]C(=O)C(=O)CC(=O)c1cccnc1.CNN.COC(=O)c1cc(-c2cccnc2)n(C)n1.COC(=O)c1cc(-c2cccnc2)nn1C
InChIInChI=1S/2C11H11N3O2.C10H8NO4.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,1,5H2;3H,2H2,1H3/q;;+1;
InChIKeyAZUSPTUCKUHXNM-UHFFFAOYSA-N
XLogP1.73
TPSA227.47 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.71
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', '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 (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 with MolForge

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Related Compounds

1-methyl-N-[(1R,2R)-2-methylcyclopropyl]-3-pyridin-3-ylpyrazole-5-carboxamide
CID 138029000
methyl 3-chloro-5-pyridin-3-ylpyrazolo[1,5-a]pyrimidine-7-carboxylate
CID 44822346
methyl 4-methoxy-3-pyridin-3-ylbenzoate
CID 46317451
methyl 5-(2-methoxyphenyl)-1-methylpyrazole-3-carboxylate
CID 62267837
(111C)methyl pyridine-3-carboxylate
CID 11309537
methyl 1-methyl-5-quinolin-3-ylpyrazole-3-carboxylate
CID 66989245
methyl 6-oxo-5-pyridin-3-yl-1H-pyridine-3-carboxylate
CID 46317623
3-O-benzyl 5-O-methyl 1-methylpyrazole-3,5-dicarboxylate
CID 10956696
methyl 5-(4-ethoxyphenyl)-1-methylpyrazole-3-carboxylate
CID 62269593
4-methoxycarbonyl-2-pyridin-3-ylbenzoate
CID 170994448
ethyl 1-propan-2-yl-3-pyridin-3-ylpyrazole-5-carboxylate
CID 163398875
methyl 3-[(6-oxo-3-pyridin-3-ylpyridazin-1-yl)methyl]benzoate
CID 90332934

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=[O+]C(=O)C(=O)CC(=O)c1cccnc1.CNN.COC(=O)c1cc(-c2cccnc2)n(C)n1.COC(=O)c1cc(-c2cccnc2)nn1C.
What is the InChIKey of (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?
The InChIKey is AZUSPTUCKUHXNM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H11N3O2.C10H8NO4.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,1,5H2;3H,2H2,1H3/q;;+1;.
What are the key properties of (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?
(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 has a molecular weight of 686.71 g/mol, XLogP of 1.73, 8 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 157282335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).