| CAS Number | 1201657-89-7 |
| Catalog Number | AG000QG6(AGN-PC-0WNH3H) |
| Chemical Name | 1-Pyrrolidinecarboxylic acid, 3-(4-bromo-1H-pyrazol-1-yl)-, 1,1-dimethylethyl ester |
| IUPAC Name | tert-butyl 3-(4-bromopyrazol-1-yl)pyrrolidine-1-carboxylate |
| InChI | InChI=1S/C12H18BrN3O2/c1-12(2,3)18-11(17)15-5-4-10(8-15)16-7-9(13)6-14-16/h6-7,10H,4-5,8H2,1-3H3 |
| InChI Key | JCPSQLNKHVGZJG-UHFFFAOYSA-N |
| MDL Number | MFCD20482175 |
| Molecular Formula | C12H18BrN3O2 |
| Molecular Weight | 316.1942 |
| SMILES | BrC=1C=NN(C1)C1CN(CC1)C(=O)OC(C)(C)C |
| Synonyms | 1201657-89-7,
tert-Butyl 3-(4-bromo-1H-pyrazol-1-yl)pyrrolidine-1-carboxylate,
SCHEMBL1428231,
MFCD20482175,
AKOS027338772,
KS-0000086N,
AS-35778,
CS-0048381,
1-Boc-3-(4-bromo-1H-pyrazol-1-yl)pyrrolidine,
t-Butyl 3-(4-bromo-1H-pyrazol-1-yl)pyrrolidine-1-carboxylate,
tert-butyl 3-(4-bromopyrazol-1-yl)pyrrolidine-1-carboxylate,
tert-Butyl (3R)-3-(4-bromo-1H-pyrazol-1-yl)pyrrolidine-1-carboxylate,
tert-Butyl (3S)-3-(4-bromo-1H-pyrazol-1-yl)pyrrolidine-1-carboxylate,
1357384-35-0,
2198312-46-6,
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| Complexity | 319 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 315.058g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 18 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 316.199g/mol |
| Monoisotopic Mass | 315.058g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 47.4A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.9 |
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