| CAS Number | 255710-82-8 |
| Catalog Number | AG019IYA(AGN-PC-0KPX4D) |
| Chemical Name | 3-(4-formyl-3-phenyl-1H-pyrazol-1-yl)propanenitrile |
| IUPAC Name | 3-(4-formyl-3-phenylpyrazol-1-yl)propanenitrile |
| InChI | InChI=1S/C13H11N3O/c14-7-4-8-16-9-12(10-17)13(15-16)11-5-2-1-3-6-11/h1-3,5-6,9-10H,4,8H2 |
| InChI Key | AFTHLJYQIOKCFD-UHFFFAOYSA-N |
| MDL Number | MFCD02705838 |
| Molecular Formula | C13H11N3O |
| Molecular Weight | 225.2459 |
| SMILES | O=CC1C(C2=CC=CC=C2)=NN(CCC#N)C=1 |
| Synonyms | 3-(4-formyl-3-phenyl-1H-pyrazol-1-yl)propanenitrile,
255710-82-8,
EN300-08082,
AC1MKCRH,
BAS 06990366,
AC1Q6PWX,
CTK0I6671,
DTXSID00390059,
ZINC3887206,
AKOS000528619,
MCULE-4234638841,
NE27184,
ST50281911,
3-(4-formyl-3-phenylpyrazolyl)propanenitrile,
3-(4-formyl-3-phenylpyrazol-1-yl)propanenitrile,
1H-Pyrazole-1-propanenitrile, 4-formyl-3-phenyl-,
SR-01000322144,
3-(4-Formyl-3-phenyl-pyrazol-1-yl)-propionitrile,
SR-01000322144-1,
CID3155209,
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| Complexity | 303 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 225.09g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 225.251g/mol |
| Monoisotopic Mass | 225.09g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 58.7A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1 |
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Certificate of Analysis
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