5-bromo-4-methylpyridine-2-carbohydrazide;2-(5-bromo-4-methyl-2-pyridinyl)-1,3,4-oxadiazole;methyl 5-bromo-4-methylpyridine-2-carboxylate

C23H22Br3N7O4 — CID 158185408

IUPAC5-bromo-4-methylpyridine-2-carbohydrazide;2-(5-bromo-4-methyl-2-pyridinyl)-1,3,4-oxadiazole;methyl 5-bromo-4-methylpyridine-2-carboxylate
SMILESCOC(=O)c1cc(C)c(Br)cn1.Cc1cc(-c2nnco2)ncc1Br.Cc1cc(C(=O)NN)ncc1Br
InChIInChI=1S/C8H6BrN3O.C8H8BrNO2.C7H8BrN3O/c1-5-2-7(10-3-6(5)9)8-12-11-4-13-8;1-5-3-7(8(11)12-2)10-4-6(5)9;1-4-2-6(7(12)11-9)10-3-5(4)8/h2-4H,1H3;3-4H,1-2H3;2-3H,9H2,1H3,(H,11,12)
InChIKeyFZBVAYHDVZSINY-UHFFFAOYSA-N
MW700.19 g/mol
LogP4.90
Rot. Bonds3

About 5-bromo-4-methylpyridine-2-carbohydrazide;2-(5-bromo-4-methyl-2-pyridinyl)-1,3,4-oxadiazole;methyl 5-bromo-4-methylpyridine-2-carboxylate

5-bromo-4-methylpyridine-2-carbohydrazide;2-(5-bromo-4-methyl-2-pyridinyl)-1,3,4-oxadiazole;methyl 5-bromo-4-methylpyridine-2-carboxylate (PubChem CID 158185408) has the molecular formula C23H22Br3N7O4 and a molecular weight of 700.19 g/mol. Its IUPAC name is 5-bromo-4-methylpyridine-2-carbohydrazide;2-(5-bromo-4-methyl-2-pyridinyl)-1,3,4-oxadiazole;methyl 5-bromo-4-methylpyridine-2-carboxylate.

Molecular Properties

Compound Name5-bromo-4-methylpyridine-2-carbohydrazide;2-(5-bromo-4-methyl-2-pyridinyl)-1,3,4-oxadiazole;methyl 5-bromo-4-methylpyridine-2-carboxylate
PubChem CID158185408
Molecular FormulaC23H22Br3N7O4
Molecular Weight700.19 g/mol
Exact Mass696.93
IUPAC Name5-bromo-4-methylpyridine-2-carbohydrazide;2-(5-bromo-4-methyl-2-pyridinyl)-1,3,4-oxadiazole;methyl 5-bromo-4-methylpyridine-2-carboxylate
SMILESCOC(=O)c1cc(C)c(Br)cn1.Cc1cc(-c2nnco2)ncc1Br.Cc1cc(C(=O)NN)ncc1Br
InChIInChI=1S/C8H6BrN3O.C8H8BrNO2.C7H8BrN3O/c1-5-2-7(10-3-6(5)9)8-12-11-4-13-8;1-5-3-7(8(11)12-2)10-4-6(5)9;1-4-2-6(7(12)11-9)10-3-5(4)8/h2-4H,1H3;3-4H,1-2H3;2-3H,9H2,1H3,(H,11,12)
InChIKeyFZBVAYHDVZSINY-UHFFFAOYSA-N
XLogP4.90
TPSA159.01 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500700.19
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-methylpyridine-2-carbohydrazide;2-(5-bromo-4-methyl-2-pyridinyl)-1,3,4-oxadiazole;methyl 5-bromo-4-methylpyridine-2-carboxylate?
The IUPAC name of 5-bromo-4-methylpyridine-2-carbohydrazide;2-(5-bromo-4-methyl-2-pyridinyl)-1,3,4-oxadiazole;methyl 5-bromo-4-methylpyridine-2-carboxylate (CID 158185408) is 5-bromo-4-methylpyridine-2-carbohydrazide;2-(5-bromo-4-methyl-2-pyridinyl)-1,3,4-oxadiazole;methyl 5-bromo-4-methylpyridine-2-carboxylate.
What is the SMILES notation for 5-bromo-4-methylpyridine-2-carbohydrazide;2-(5-bromo-4-methyl-2-pyridinyl)-1,3,4-oxadiazole;methyl 5-bromo-4-methylpyridine-2-carboxylate?
The canonical SMILES for 5-bromo-4-methylpyridine-2-carbohydrazide;2-(5-bromo-4-methyl-2-pyridinyl)-1,3,4-oxadiazole;methyl 5-bromo-4-methylpyridine-2-carboxylate is COC(=O)c1cc(C)c(Br)cn1.Cc1cc(-c2nnco2)ncc1Br.Cc1cc(C(=O)NN)ncc1Br.
What is the InChIKey of 5-bromo-4-methylpyridine-2-carbohydrazide;2-(5-bromo-4-methyl-2-pyridinyl)-1,3,4-oxadiazole;methyl 5-bromo-4-methylpyridine-2-carboxylate?
The InChIKey is FZBVAYHDVZSINY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrN3O.C8H8BrNO2.C7H8BrN3O/c1-5-2-7(10-3-6(5)9)8-12-11-4-13-8;1-5-3-7(8(11)12-2)10-4-6(5)9;1-4-2-6(7(12)11-9)10-3-5(4)8/h2-4H,1H3;3-4H,1-2H3;2-3H,9H2,1H3,(H,11,12).
What are the key properties of 5-bromo-4-methylpyridine-2-carbohydrazide;2-(5-bromo-4-methyl-2-pyridinyl)-1,3,4-oxadiazole;methyl 5-bromo-4-methylpyridine-2-carboxylate?
5-bromo-4-methylpyridine-2-carbohydrazide;2-(5-bromo-4-methyl-2-pyridinyl)-1,3,4-oxadiazole;methyl 5-bromo-4-methylpyridine-2-carboxylate has a molecular weight of 700.19 g/mol, XLogP of 4.90, 3 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-methylpyridine-2-carbohydrazide;2-(5-bromo-4-methyl-2-pyridinyl)-1,3,4-oxadiazole;methyl 5-bromo-4-methylpyridine-2-carboxylate is sourced from PubChem (CID 158185408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).