| CAS Number | 1254713-47-7 |
| Catalog Number | AG009JFJ |
| Chemical Name | 5-tert-butyl-1H-pyrazole-3-carbonitrile |
| IUPAC Name | 5-tert-butyl-1H-pyrazole-3-carbonitrile |
| InChI | InChI=1S/C8H11N3/c1-8(2,3)7-4-6(5-9)10-11-7/h4H,1-3H3,(H,10,11) |
| InChI Key | IADPOTOXWBEFEP-UHFFFAOYSA-N |
| MDL Number | MFCD20483167 |
| Molecular Formula | C8H11N3 |
| Molecular Weight | 149.193 |
| SMILES | CC(C1NN=C(C#N)C=1)(C)C |
| Synonyms | 1254713-47-7,
5-(tert-butyl)-1H-pyrazole-3-carbonitrile,
3-tert-butyl-1H-pyrazol-5-carbonitrile,
SCHEMBL287392,
SCHEMBL15483472,
IADPOTOXWBEFEP-UHFFFAOYSA-N,
AKOS034122111,
ZINC113487392,
3-tert-butyl-1h-pyrazole-5-carbonitrile,
5-tert-butyl-1H-pyrazole-3-carbonitrile,
3-tert.-butyl-1H-pyrazol-5-carbonitrile,
DA-46667,
3-tert.-butyl-1H-pyrazole-5-carbonitrile,
FT-0719098,
|
| Complexity | 183 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 149.095g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 11 |
| Hydrogen Bond Acceptor Count | 2 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 149.197g/mol |
| Monoisotopic Mass | 149.095g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 52.5A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number