198649-68-2 Purity
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The molecular formula of 4-Bromo-1,3,5-trimethylpyrazole is C6H9BrN2.
The molecular weight of 4-Bromo-1,3,5-trimethylpyrazole is 189.05 g/mol.
The IUPAC name of 4-Bromo-1,3,5-trimethylpyrazole is 4-bromo-1,3,5-trimethylpyrazole.
The InChI of 4-Bromo-1,3,5-trimethylpyrazole is InChI=1S/C6H9BrN2/c1-4-6(7)5(2)9(3)8-4/h1-3H3.
The InChIKey of 4-Bromo-1,3,5-trimethylpyrazole is UNTQXOJGXGRHMG-UHFFFAOYSA-N.
The Canonical SMILES of 4-Bromo-1,3,5-trimethylpyrazole is CC1=C(C(=NN1C)C)Br.
The CAS number of 4-Bromo-1,3,5-trimethylpyrazole is 15801-69-1.
The European Community (EC) Number of 4-Bromo-1,3,5-trimethylpyrazole is 625-760-6.
The DSSTox Substance ID of 4-Bromo-1,3,5-trimethylpyrazole is DTXSID40333905.
The molecular weight is 189.05 g/mol, XLogP3-AA is 1.7, hydrogen bond donor count is 0, hydrogen bond acceptor count is 1, rotatable bond count is 0, exact mass is 187.99491 g/mol, monoisotopic mass is 187.99491 g/mol, topological polar surface area is 17.8Ų, heavy atom count is 9, formal charge is 0, complexity is 107, isotope atom count is 0, defined atom stereocenter count is 0, undefined atom stereocenter count is 0, defined bond stereocenter count is 0, undefined bond stereocenter count is 0, covalently-bonded unit count is 1, and the compound is canonicalized.