| CAS Number | 1101167-56-9 |
| Catalog Number | AG00HBOG(AGN-PC-0WRAE5) |
| Chemical Name | Benzonitrile, 4-(1H-pyrazol-4-yl)- |
| IUPAC Name | 4-(1H-pyrazol-4-yl)benzonitrile |
| InChI | InChI=1S/C10H7N3/c11-5-8-1-3-9(4-2-8)10-6-12-13-7-10/h1-4,6-7H,(H,12,13) |
| InChI Key | PLBUGUJAPLDUKA-UHFFFAOYSA-N |
| MDL Number | MFCD11933267 |
| Molecular Formula | C10H7N3 |
| Molecular Weight | 169.1827 |
| SMILES | C(#N)c1ccc(cc1)c1cn[nH]c1 |
| Synonyms | 4-(1H-pyrazol-4-yl)benzonitrile,
1101167-56-9,
SCHEMBL1385091,
ZINC32002508,
AKOS022256978,
K-0674,
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| Complexity | 210 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 169.064g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| Hydrogen Bond Acceptor Count | 2 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 169.187g/mol |
| Monoisotopic Mass | 169.064g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 52.5A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.6 |
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Certificate of Analysis
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