| CAS Number | 1779857-30-5 |
| Catalog Number | AG00HZRG(AGN-PC-0WRAC8) |
| Chemical Name | 3-Bromo-1-tert-butylpyrazole |
| IUPAC Name | 3-bromo-1-tert-butylpyrazole |
| InChI | InChI=1S/C7H11BrN2/c1-7(2,3)10-5-4-6(8)9-10/h4-5H,1-3H3 |
| InChI Key | PNQXXWAGKMRPTK-UHFFFAOYSA-N |
| MDL Number | MFCD26940379 |
| Molecular Formula | C7H11BrN2 |
| Molecular Weight | 203.0796 |
| SMILES | BrC1=NN(C=C1)C(C)(C)C |
| Synonyms | 3-bromo-1-tert-butylpyrazole,
3-Bromo-1-(tert-butyl)-1H-pyrazole,
1779857-30-5,
SCHEMBL3794461,
ZINC97756638,
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| Complexity | 119 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 202.011g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 10 |
| Hydrogen Bond Acceptor Count | 1 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 203.083g/mol |
| Monoisotopic Mass | 202.011g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 17.8A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.1 |
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Certificate of Analysis
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