| CAS Number | 1181393-89-4 |
| Catalog Number | AG01ELCL |
| Chemical Name | 1-tert-butyl-6-chloro-3-methyl-1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid |
| IUPAC Name | 1-tert-butyl-6-chloro-3-methylpyrazolo[3,4-b]pyridine-5-carboxylic acid |
| InChI | InChI=1S/C12H14ClN3O2/c1-6-7-5-8(11(17)18)9(13)14-10(7)16(15-6)12(2,3)4/h5H,1-4H3,(H,17,18) |
| InChI Key | LQMDNXGCAQSVGA-UHFFFAOYSA-N |
| MDL Number | MFCD11890473 |
| Molecular Formula | C12H14ClN3O2 |
| Molecular Weight | 267.7115 |
| SMILES | CC1C2=C(N=C(C(C(O)=O)=C2)Cl)N(C(C)(C)C)N=1 |
| Synonyms | 1-tert-butyl-6-chloro-3-methyl-1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid,
1181393-89-4,
|
| Complexity | 345 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 267.077g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 18 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 267.713g/mol |
| Monoisotopic Mass | 267.077g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 68A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.6 |
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