| CAS Number | 1154097-71-8 |
| Catalog Number | AG01DZQ0(AGN-PC-0WP21V) |
| Chemical Name | IOX4 |
| IUPAC Name | tert-butyl 6-[3-oxo-4-(triazol-1-yl)-1H-pyrazol-2-yl]pyridine-3-carboxylate |
| InChI | InChI=1S/C15H16N6O3/c1-15(2,3)24-14(23)10-4-5-12(16-8-10)21-13(22)11(9-18-21)20-7-6-17-19-20/h4-9,18H,1-3H3 |
| InChI Key | HWQQDVNGHZIALS-UHFFFAOYSA-N |
| MDL Number | MFCD31691406 |
| Molecular Formula | C15H16N6O3 |
| Molecular Weight | 328.3259 |
| SMILES | O=C(C1=CC=C(N2NC=C(N3N=NC=C3)C2=O)N=C1)OC(C)(C)C |
| Synonyms | IOX4,
1154097-71-8,
tert-butyl 6-(5-oxo-4-(1H-1,2,3-triazol-1-yl)-2,5-dihydro-1H-pyrazol-1-yl)nicotinate,
SCHEMBL3703019,
CHEMBL3646117,
BDBM118338,
EX-A1535,
ZINC43195427,
US8653111, 62,
tert-butyl 6-[3-oxo-4-(triazol-1-yl)-1H-pyrazol-2-yl]pyridine-3-carboxylate,
HWQQDVNGHZIALS-UHFFFAOYSA-N,
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| Complexity | 544 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 328.128g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 24 |
| Hydrogen Bond Acceptor Count | 7 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 328.332g/mol |
| Monoisotopic Mass | 328.128g/mol |
| Rotatable Bond Count | 5 |
| Topological Polar Surface Area | 102A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.2 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number