| CAS Number | 874908-42-6 |
| Catalog Number | AG019W3X(AGN-PC-0NHWST) |
| Chemical Name | 1-phenyl-3-(propan-2-yl)-1H-pyrazole-4-carbaldehyde |
| IUPAC Name | 1-phenyl-3-propan-2-ylpyrazole-4-carbaldehyde |
| InChI | InChI=1S/C13H14N2O/c1-10(2)13-11(9-16)8-15(14-13)12-6-4-3-5-7-12/h3-10H,1-2H3 |
| InChI Key | RZHUGYIFPWKFQB-UHFFFAOYSA-N |
| MDL Number | MFCD11180136 |
| Molecular Formula | C13H14N2O |
| Molecular Weight | 214.2631 |
| SMILES | CC(C1C(C=O)=CN(C2=CC=CC=C2)N=1)C |
| Synonyms | 1-phenyl-3-(propan-2-yl)-1H-pyrazole-4-carbaldehyde,
874908-42-6,
AC1Q1OY1,
SCHEMBL16830535,
CTK7I0269,
ZINC36379633,
AKOS008122320,
MCULE-4225657026,
NE44367,
1-phenyl-3-isopropylpyrazole-4-carbaldehyde,
EN300-50463,
|
| Complexity | 236 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 214.111g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Hydrogen Bond Acceptor Count | 2 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 214.268g/mol |
| Monoisotopic Mass | 214.111g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 34.9A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.5 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number