| CAS Number | 957016-03-4 |
| Catalog Number | AG01DWX7 |
| Chemical Name | 2-(1-benzyl-1H-pyrazol-4-yl)propanedial |
| IUPAC Name | 2-(1-benzylpyrazol-4-yl)propanedial |
| InChI | InChI=1S/C13H12N2O2/c16-9-13(10-17)12-6-14-15(8-12)7-11-4-2-1-3-5-11/h1-6,8-10,13H,7H2 |
| InChI Key | NTYXJBRJUXNGAD-UHFFFAOYSA-N |
| MDL Number | MFCD08517771 |
| Molecular Formula | C13H12N2O2 |
| Molecular Weight | 228.2466 |
| SMILES | O=CC(C1=CN(CC2=CC=CC=C2)N=C1)C=O |
| Synonyms | 2-(1-benzylpyrazol-4-yl)propanedial,
957016-03-4,
AKOS030685751,
ZINC102582311,
MCULE-9852018188,
UPCMLD0ENAT5610593:001,
|
| Complexity | 256 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 228.09g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 228.251g/mol |
| Monoisotopic Mass | 228.09g/mol |
| Rotatable Bond Count | 5 |
| Topological Polar Surface Area | 52A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number