(2,4-dioxo-4-phenylbutanoyl)-methylideneoxidanium;methylhydrazine;methyl 1-methyl-3-phenylpyrazole-5-carboxylate;methyl 1-methyl-5-phenylpyrazole-3-carboxylate

C36H39N6O8+ — CID 160927055

IUPAC(2,4-dioxo-4-phenylbutanoyl)-methylideneoxidanium;methylhydrazine;methyl 1-methyl-3-phenylpyrazole-5-carboxylate;methyl 1-methyl-5-phenylpyrazole-3-carboxylate
SMILESC=[O+]C(=O)C(=O)CC(=O)c1ccccc1.CNN.COC(=O)c1cc(-c2ccccc2)n(C)n1.COC(=O)c1cc(-c2ccccc2)nn1C
InChIInChI=1S/2C12H12N2O2.C11H9O4.CH6N2/c1-14-11(9-6-4-3-5-7-9)8-10(13-14)12(15)16-2;1-14-11(12(15)16-2)8-10(13-14)9-6-4-3-5-7-9;1-15-11(14)10(13)7-9(12)8-5-3-2-4-6-8;1-3-2/h2*3-8H,1-2H3;2-6H,1,7H2;3H,2H2,1H3/q;;+1;
InChIKeySSTWVQXCUOHIPX-UHFFFAOYSA-N
MW683.74 g/mol
LogP3.55
Rot. Bonds8

About (2,4-dioxo-4-phenylbutanoyl)-methylideneoxidanium;methylhydrazine;methyl 1-methyl-3-phenylpyrazole-5-carboxylate;methyl 1-methyl-5-phenylpyrazole-3-carboxylate

(2,4-dioxo-4-phenylbutanoyl)-methylideneoxidanium;methylhydrazine;methyl 1-methyl-3-phenylpyrazole-5-carboxylate;methyl 1-methyl-5-phenylpyrazole-3-carboxylate (PubChem CID 160927055) has the molecular formula C36H39N6O8+ and a molecular weight of 683.74 g/mol. Its IUPAC name is (2,4-dioxo-4-phenylbutanoyl)-methylideneoxidanium;methylhydrazine;methyl 1-methyl-3-phenylpyrazole-5-carboxylate;methyl 1-methyl-5-phenylpyrazole-3-carboxylate.

Molecular Properties

Compound Name(2,4-dioxo-4-phenylbutanoyl)-methylideneoxidanium;methylhydrazine;methyl 1-methyl-3-phenylpyrazole-5-carboxylate;methyl 1-methyl-5-phenylpyrazole-3-carboxylate
PubChem CID160927055
Molecular FormulaC36H39N6O8+
Molecular Weight683.74 g/mol
Exact Mass683.28
IUPAC Name(2,4-dioxo-4-phenylbutanoyl)-methylideneoxidanium;methylhydrazine;methyl 1-methyl-3-phenylpyrazole-5-carboxylate;methyl 1-methyl-5-phenylpyrazole-3-carboxylate
SMILESC=[O+]C(=O)C(=O)CC(=O)c1ccccc1.CNN.COC(=O)c1cc(-c2ccccc2)n(C)n1.COC(=O)c1cc(-c2ccccc2)nn1C
InChIInChI=1S/2C12H12N2O2.C11H9O4.CH6N2/c1-14-11(9-6-4-3-5-7-9)8-10(13-14)12(15)16-2;1-14-11(12(15)16-2)8-10(13-14)9-6-4-3-5-7-9;1-15-11(14)10(13)7-9(12)8-5-3-2-4-6-8;1-3-2/h2*3-8H,1-2H3;2-6H,1,7H2;3H,2H2,1H3/q;;+1;
InChIKeySSTWVQXCUOHIPX-UHFFFAOYSA-N
XLogP3.55
TPSA188.80 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.74
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

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'}

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Related Compounds

Methyl 1-(2-oxo-1,2-diphenylethyl)-5-phenylpyrazole-3-carboxylate
CID 132969501
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CID 134842418
Methyl 1-(2-oxo-2-phenylethyl)-3-phenyl-1h-pyrazole-5-carboxylate
CID 146037792
ethyl 3-[(4-methylphenyl)methyl]-1-propylpyrazole-5-carboxylate;ethyl 5-[(4-methylphenyl)methyl]-1H-pyrazole-3-carboxylate
CID 68654735
(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-dioxopentanoate;ethyl 5-methyl-1-(2-phenylethyl)pyrazole-3-carboxylate;2-phenylethylhydrazine
CID 157551824
(1-Benzyl-5-phenylpyrazol-3-yl)methanol;ethyl 1-benzyl-5-phenylpyrazole-3-carboxylate
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lithium;(Z)-4-ethoxy-3,4-dioxo-1-phenylbut-1-en-1-olate;ethyl 1-(2-methylpropyl)-5-phenylpyrazole-3-carboxylate;2-methylpropylhydrazine
CID 158266648
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
Methane;methyl 1-methyl-3-phenylpyrazole-5-carboxylate;methyl 1-methyl-5-phenylpyrazole-3-carboxylate
CID 159063706
Methyl 1-methyl-3-phenylpyrazole-5-carboxylate;1-methyl-3-phenylpyrazole-5-carboxylic acid
CID 159173351
1-bromo-2-methoxyethane;methane;methyl 1-(2-methoxyethyl)-3-phenylpyrazole-5-carboxylate;methyl 1-(2-methoxyethyl)-5-phenylpyrazole-3-carboxylate;methyl 3-phenyl-1H-pyrazole-5-carboxylate
CID 159233542

Frequently Asked Questions

What is the IUPAC name of (2,4-dioxo-4-phenylbutanoyl)-methylideneoxidanium;methylhydrazine;methyl 1-methyl-3-phenylpyrazole-5-carboxylate;methyl 1-methyl-5-phenylpyrazole-3-carboxylate?
The IUPAC name of (2,4-dioxo-4-phenylbutanoyl)-methylideneoxidanium;methylhydrazine;methyl 1-methyl-3-phenylpyrazole-5-carboxylate;methyl 1-methyl-5-phenylpyrazole-3-carboxylate (CID 160927055) is (2,4-dioxo-4-phenylbutanoyl)-methylideneoxidanium;methylhydrazine;methyl 1-methyl-3-phenylpyrazole-5-carboxylate;methyl 1-methyl-5-phenylpyrazole-3-carboxylate.
What is the SMILES notation for (2,4-dioxo-4-phenylbutanoyl)-methylideneoxidanium;methylhydrazine;methyl 1-methyl-3-phenylpyrazole-5-carboxylate;methyl 1-methyl-5-phenylpyrazole-3-carboxylate?
The canonical SMILES for (2,4-dioxo-4-phenylbutanoyl)-methylideneoxidanium;methylhydrazine;methyl 1-methyl-3-phenylpyrazole-5-carboxylate;methyl 1-methyl-5-phenylpyrazole-3-carboxylate is C=[O+]C(=O)C(=O)CC(=O)c1ccccc1.CNN.COC(=O)c1cc(-c2ccccc2)n(C)n1.COC(=O)c1cc(-c2ccccc2)nn1C.
What is the InChIKey of (2,4-dioxo-4-phenylbutanoyl)-methylideneoxidanium;methylhydrazine;methyl 1-methyl-3-phenylpyrazole-5-carboxylate;methyl 1-methyl-5-phenylpyrazole-3-carboxylate?
The InChIKey is SSTWVQXCUOHIPX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H12N2O2.C11H9O4.CH6N2/c1-14-11(9-6-4-3-5-7-9)8-10(13-14)12(15)16-2;1-14-11(12(15)16-2)8-10(13-14)9-6-4-3-5-7-9;1-15-11(14)10(13)7-9(12)8-5-3-2-4-6-8;1-3-2/h2*3-8H,1-2H3;2-6H,1,7H2;3H,2H2,1H3/q;;+1;.
What are the key properties of (2,4-dioxo-4-phenylbutanoyl)-methylideneoxidanium;methylhydrazine;methyl 1-methyl-3-phenylpyrazole-5-carboxylate;methyl 1-methyl-5-phenylpyrazole-3-carboxylate?
(2,4-dioxo-4-phenylbutanoyl)-methylideneoxidanium;methylhydrazine;methyl 1-methyl-3-phenylpyrazole-5-carboxylate;methyl 1-methyl-5-phenylpyrazole-3-carboxylate has a molecular weight of 683.74 g/mol, XLogP of 3.55, 8 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dioxo-4-phenylbutanoyl)-methylideneoxidanium;methylhydrazine;methyl 1-methyl-3-phenylpyrazole-5-carboxylate;methyl 1-methyl-5-phenylpyrazole-3-carboxylate is sourced from PubChem (CID 160927055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).