| CAS Number | 956728-61-3 |
| Catalog Number | AG019KJV |
| Chemical Name | 2-{4-[(1H-pyrazol-1-yl)methyl]phenyl}benzonitrile |
| IUPAC Name | 2-[4-(pyrazol-1-ylmethyl)phenyl]benzonitrile |
| InChI | InChI=1S/C17H13N3/c18-12-16-4-1-2-5-17(16)15-8-6-14(7-9-15)13-20-11-3-10-19-20/h1-11H,13H2 |
| InChI Key | ZCIMWPAAEBSURX-UHFFFAOYSA-N |
| MDL Number | MFCD09040550 |
| Molecular Formula | C17H13N3 |
| Molecular Weight | 259.3052 |
| SMILES | N#CC1=C(C2=CC=C(CN3N=CC=C3)C=C2)C=CC=C1 |
| Synonyms | 2-[4-(1H-pyrazol-1-ylmethyl)phenyl]benzonitrile,
956728-61-3,
4'-(1H-pyrazol-1-ylmethyl)-1,1'-biphenyl-2-carbonitrile,
EN300-27218,
AC1Q4R08,
CTK7C8683,
ZINC12505410,
AKOS000118115,
MCULE-1045722774,
NE37700,
Z235344329,
4'-[(1H-pyrazol-1-yl)methyl]-[1,1'-biphenyl]-2-carbonitrile,
|
| Complexity | 351 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 259.111g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 20 |
| Hydrogen Bond Acceptor Count | 2 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 259.312g/mol |
| Monoisotopic Mass | 259.111g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 41.6A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.1 |
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Certificate of Analysis
Lot Number