| CAS Number | 819793-66-3 |
| Catalog Number | AG019ZOW(AGN-PC-009Z6Q) |
| Chemical Name | 3-tert-butyl-1-phenyl-1H-pyrazole-4-carbaldehyde |
| IUPAC Name | 3-tert-butyl-1-phenylpyrazole-4-carbaldehyde |
| InChI | InChI=1S/C14H16N2O/c1-14(2,3)13-11(10-17)9-16(15-13)12-7-5-4-6-8-12/h4-10H,1-3H3 |
| InChI Key | JYZCRVHXVAPFRV-UHFFFAOYSA-N |
| MDL Number | MFCD11180134 |
| Molecular Formula | C14H16N2O |
| Molecular Weight | 228.2896 |
| SMILES | CC(C1C(C=O)=CN(C2=CC=CC=C2)N=1)(C)C |
| Synonyms | 3-tert-butyl-1-phenyl-1H-pyrazole-4-carbaldehyde,
819793-66-3,
ZINC20154768,
NE15050,
RP27759,
CID11481590,
1-phenyl-3-tert-butyl-pyrazole-4-carbaldehyde,
|
| Complexity | 266 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 228.126g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| Hydrogen Bond Acceptor Count | 2 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 228.295g/mol |
| Monoisotopic Mass | 228.126g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 34.9A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.1 |
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Certificate of Analysis
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