| CAS Number | 1423028-29-8 |
| Catalog Number | AG01A23X |
| Chemical Name | 2-(1-benzyl-1H-pyrazol-4-yl)-2,3-dihydro-1H-isoindole-1,3-dione |
| IUPAC Name | 2-(1-benzylpyrazol-4-yl)isoindole-1,3-dione |
| InChI | InChI=1S/C18H13N3O2/c22-17-15-8-4-5-9-16(15)18(23)21(17)14-10-19-20(12-14)11-13-6-2-1-3-7-13/h1-10,12H,11H2 |
| InChI Key | XGSLFFUZXMQEMR-UHFFFAOYSA-N |
| MDL Number | MFCD22578487 |
| Molecular Formula | C18H13N3O2 |
| Molecular Weight | 303.3147 |
| SMILES | O=C1C2=C(C=CC=C2)C(=O)N1C1=CN(CC2=CC=CC=C2)N=C1 |
| Synonyms | 2-(1-benzyl-1H-pyrazol-4-yl)-2,3-dihydro-1H-isoindole-1,3-dione,
1423028-29-8,
ZINC83254991,
AKOS033384859,
MCULE-2263987697,
NE16980,
Z1507502584,
|
| Complexity | 451 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 303.101g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 23 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 303.321g/mol |
| Monoisotopic Mass | 303.101g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 55.2A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.4 |
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Certificate of Analysis
Lot Number