(5-bromo-2-pyridinyl)hydrazine;5-[1-(5-bromo-2-pyridinyl)-5-methylpyrazol-3-yl]-3-methyl-1,3,4-oxadiazol-2-one;ethyl 1-(5-bromo-2-pyridinyl)-5-methylpyrazole-3-carboxylate;ethyl 2,4-dioxopentanoate

C36H38Br3N11O8 — CID 158986018

IUPAC(5-bromo-2-pyridinyl)hydrazine;5-[1-(5-bromo-2-pyridinyl)-5-methylpyrazol-3-yl]-3-methyl-1,3,4-oxadiazol-2-one;ethyl 1-(5-bromo-2-pyridinyl)-5-methylpyrazole-3-carboxylate;ethyl 2,4-dioxopentanoate
SMILESCCOC(=O)C(=O)CC(C)=O.CCOC(=O)c1cc(C)n(-c2ccc(Br)cn2)n1.Cc1cc(-c2nn(C)c(=O)o2)nn1-c1ccc(Br)cn1.NNc1ccc(Br)cn1
InChIInChI=1S/C12H10BrN5O2.C12H12BrN3O2.C7H10O4.C5H6BrN3/c1-7-5-9(11-16-17(2)12(19)20-11)15-18(7)10-4-3-8(13)6-14-10;1-3-18-12(17)10-6-8(2)16(15-10)11-5-4-9(13)7-14-11;1-3-11-7(10)6(9)4-5(2)8;6-4-1-2-5(9-7)8-3-4/h3-6H,1-2H3;4-7H,3H2,1-2H3;3-4H2,1-2H3;1-3H,7H2,(H,8,9)
InChIKeyJPOQZIQCDVZMQV-UHFFFAOYSA-N
MW992.48 g/mol
LogP5.43
Rot. Bonds10

About (5-bromo-2-pyridinyl)hydrazine;5-[1-(5-bromo-2-pyridinyl)-5-methylpyrazol-3-yl]-3-methyl-1,3,4-oxadiazol-2-one;ethyl 1-(5-bromo-2-pyridinyl)-5-methylpyrazole-3-carboxylate;ethyl 2,4-dioxopentanoate

(5-bromo-2-pyridinyl)hydrazine;5-[1-(5-bromo-2-pyridinyl)-5-methylpyrazol-3-yl]-3-methyl-1,3,4-oxadiazol-2-one;ethyl 1-(5-bromo-2-pyridinyl)-5-methylpyrazole-3-carboxylate;ethyl 2,4-dioxopentanoate (PubChem CID 158986018) has the molecular formula C36H38Br3N11O8 and a molecular weight of 992.48 g/mol. Its IUPAC name is (5-bromo-2-pyridinyl)hydrazine;5-[1-(5-bromo-2-pyridinyl)-5-methylpyrazol-3-yl]-3-methyl-1,3,4-oxadiazol-2-one;ethyl 1-(5-bromo-2-pyridinyl)-5-methylpyrazole-3-carboxylate;ethyl 2,4-dioxopentanoate.

Molecular Properties

Compound Name(5-bromo-2-pyridinyl)hydrazine;5-[1-(5-bromo-2-pyridinyl)-5-methylpyrazol-3-yl]-3-methyl-1,3,4-oxadiazol-2-one;ethyl 1-(5-bromo-2-pyridinyl)-5-methylpyrazole-3-carboxylate;ethyl 2,4-dioxopentanoate
PubChem CID158986018
Molecular FormulaC36H38Br3N11O8
Molecular Weight992.48 g/mol
Exact Mass989.05
IUPAC Name(5-bromo-2-pyridinyl)hydrazine;5-[1-(5-bromo-2-pyridinyl)-5-methylpyrazol-3-yl]-3-methyl-1,3,4-oxadiazol-2-one;ethyl 1-(5-bromo-2-pyridinyl)-5-methylpyrazole-3-carboxylate;ethyl 2,4-dioxopentanoate
SMILESCCOC(=O)C(=O)CC(C)=O.CCOC(=O)c1cc(C)n(-c2ccc(Br)cn2)n1.Cc1cc(-c2nn(C)c(=O)o2)nn1-c1ccc(Br)cn1.NNc1ccc(Br)cn1
InChIInChI=1S/C12H10BrN5O2.C12H12BrN3O2.C7H10O4.C5H6BrN3/c1-7-5-9(11-16-17(2)12(19)20-11)15-18(7)10-4-3-8(13)6-14-10;1-3-18-12(17)10-6-8(2)16(15-10)11-5-4-9(13)7-14-11;1-3-11-7(10)6(9)4-5(2)8;6-4-1-2-5(9-7)8-3-4/h3-6H,1-2H3;4-7H,3H2,1-2H3;3-4H2,1-2H3;1-3H,7H2,(H,8,9)
InChIKeyJPOQZIQCDVZMQV-UHFFFAOYSA-N
XLogP5.43
TPSA247.13 Ų
H-Bond Donors2
H-Bond Acceptors19
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500992.48
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'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 (5-bromo-2-pyridinyl)hydrazine;5-[1-(5-bromo-2-pyridinyl)-5-methylpyrazol-3-yl]-3-methyl-1,3,4-oxadiazol-2-one;ethyl 1-(5-bromo-2-pyridinyl)-5-methylpyrazole-3-carboxylate;ethyl 2,4-dioxopentanoate with MolForge

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Related Compounds

acetyl acetate;1-(5-bromo-2-pyridinyl)-N-(propan-2-ylideneamino)-5-(trifluoromethyl)pyrazole-3-carboxamide;1-(5-bromo-2-pyridinyl)-5-(trifluoromethyl)pyrazole-3-carbohydrazide;1-[5-[1-(5-bromo-2-pyridinyl)-5-(trifluoromethyl)pyrazol-3-yl]-2,2-dimethyl-1,3,4-oxadiazol-3-yl]ethanone;ethyl 1-(5-bromo-2-pyridinyl)-5-(trifluoromethyl)pyrazole-3-carboxylate;hydrazine
CID 158894802
5-[1-(5-Bromo-2-pyridinyl)-5-cyclopropylpyrazol-3-yl]-3-methyl-1,3,4-oxadiazol-2-one;(5-bromo-2-pyridinyl)hydrazine;ethyl 1-(5-bromo-2-pyridinyl)-5-cyclopropylpyrazole-3-carboxylate;ethyl 4-cyclopropyl-2,4-dioxobutanoate
CID 161968484
5-[1-(5-bromo-2-pyridinyl)-3-cyclopropylpyrazol-5-yl]-3-methyl-1,3,4-oxadiazol-2-one;(5-bromo-2-pyridinyl)hydrazine;1-cyclopropylethanone;diethyl oxalate;ethyl 1-(5-bromo-2-pyridinyl)-3-cyclopropylpyrazole-5-carboxylate;ethyl 4-cyclopropyl-2,4-dioxobutanoate;ethyl 4-cyclopropyl-2-methoxyimino-4-oxobutanoate;O-methylhydroxylamine;hydrochloride
CID 162097170
Lithium;ethyl 2-methoxyimino-4-oxopentanoate;ethyl 5-methyl-2-(5-methyl-2-pyridinyl)pyrazole-3-carboxylate;5-methyl-2-(5-methyl-2-pyridinyl)pyrazole-3-carboxylic acid;(5-methyl-2-pyridinyl)hydrazine;hydroxide
CID 162183429
Lithium;methyl 2,4-dioxopentanoate;methyl 5-methyl-2-(3-methyl-2-pyridinyl)pyrazole-3-carboxylate;5-methyl-2-(3-methyl-2-pyridinyl)pyrazole-3-carboxylic acid;(3-methyl-2-pyridinyl)hydrazine;hydroxide;hydrate;hydrochloride
CID 167654055

Frequently Asked Questions

What is the IUPAC name of (5-bromo-2-pyridinyl)hydrazine;5-[1-(5-bromo-2-pyridinyl)-5-methylpyrazol-3-yl]-3-methyl-1,3,4-oxadiazol-2-one;ethyl 1-(5-bromo-2-pyridinyl)-5-methylpyrazole-3-carboxylate;ethyl 2,4-dioxopentanoate?
The IUPAC name of (5-bromo-2-pyridinyl)hydrazine;5-[1-(5-bromo-2-pyridinyl)-5-methylpyrazol-3-yl]-3-methyl-1,3,4-oxadiazol-2-one;ethyl 1-(5-bromo-2-pyridinyl)-5-methylpyrazole-3-carboxylate;ethyl 2,4-dioxopentanoate (CID 158986018) is (5-bromo-2-pyridinyl)hydrazine;5-[1-(5-bromo-2-pyridinyl)-5-methylpyrazol-3-yl]-3-methyl-1,3,4-oxadiazol-2-one;ethyl 1-(5-bromo-2-pyridinyl)-5-methylpyrazole-3-carboxylate;ethyl 2,4-dioxopentanoate.
What is the SMILES notation for (5-bromo-2-pyridinyl)hydrazine;5-[1-(5-bromo-2-pyridinyl)-5-methylpyrazol-3-yl]-3-methyl-1,3,4-oxadiazol-2-one;ethyl 1-(5-bromo-2-pyridinyl)-5-methylpyrazole-3-carboxylate;ethyl 2,4-dioxopentanoate?
The canonical SMILES for (5-bromo-2-pyridinyl)hydrazine;5-[1-(5-bromo-2-pyridinyl)-5-methylpyrazol-3-yl]-3-methyl-1,3,4-oxadiazol-2-one;ethyl 1-(5-bromo-2-pyridinyl)-5-methylpyrazole-3-carboxylate;ethyl 2,4-dioxopentanoate is CCOC(=O)C(=O)CC(C)=O.CCOC(=O)c1cc(C)n(-c2ccc(Br)cn2)n1.Cc1cc(-c2nn(C)c(=O)o2)nn1-c1ccc(Br)cn1.NNc1ccc(Br)cn1.
What is the InChIKey of (5-bromo-2-pyridinyl)hydrazine;5-[1-(5-bromo-2-pyridinyl)-5-methylpyrazol-3-yl]-3-methyl-1,3,4-oxadiazol-2-one;ethyl 1-(5-bromo-2-pyridinyl)-5-methylpyrazole-3-carboxylate;ethyl 2,4-dioxopentanoate?
The InChIKey is JPOQZIQCDVZMQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrN5O2.C12H12BrN3O2.C7H10O4.C5H6BrN3/c1-7-5-9(11-16-17(2)12(19)20-11)15-18(7)10-4-3-8(13)6-14-10;1-3-18-12(17)10-6-8(2)16(15-10)11-5-4-9(13)7-14-11;1-3-11-7(10)6(9)4-5(2)8;6-4-1-2-5(9-7)8-3-4/h3-6H,1-2H3;4-7H,3H2,1-2H3;3-4H2,1-2H3;1-3H,7H2,(H,8,9).
What are the key properties of (5-bromo-2-pyridinyl)hydrazine;5-[1-(5-bromo-2-pyridinyl)-5-methylpyrazol-3-yl]-3-methyl-1,3,4-oxadiazol-2-one;ethyl 1-(5-bromo-2-pyridinyl)-5-methylpyrazole-3-carboxylate;ethyl 2,4-dioxopentanoate?
(5-bromo-2-pyridinyl)hydrazine;5-[1-(5-bromo-2-pyridinyl)-5-methylpyrazol-3-yl]-3-methyl-1,3,4-oxadiazol-2-one;ethyl 1-(5-bromo-2-pyridinyl)-5-methylpyrazole-3-carboxylate;ethyl 2,4-dioxopentanoate has a molecular weight of 992.48 g/mol, XLogP of 5.43, 10 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-2-pyridinyl)hydrazine;5-[1-(5-bromo-2-pyridinyl)-5-methylpyrazol-3-yl]-3-methyl-1,3,4-oxadiazol-2-one;ethyl 1-(5-bromo-2-pyridinyl)-5-methylpyrazole-3-carboxylate;ethyl 2,4-dioxopentanoate is sourced from PubChem (CID 158986018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).