| CAS Number | 1152624-72-0 |
| Catalog Number | AG01AKPW |
| Chemical Name | 4-hydroxy-1-[4-(propan-2-yl)phenyl]-1H-pyrazole-3-carboxylic acid |
| IUPAC Name | 4-hydroxy-1-(4-propan-2-ylphenyl)pyrazole-3-carboxylic acid |
| InChI | InChI=1S/C13H14N2O3/c1-8(2)9-3-5-10(6-4-9)15-7-11(16)12(14-15)13(17)18/h3-8,16H,1-2H3,(H,17,18) |
| InChI Key | DCYGDFVXIAZLKG-UHFFFAOYSA-N |
| MDL Number | MFCD11523848 |
| Molecular Formula | C13H14N2O3 |
| Molecular Weight | 246.2619 |
| SMILES | CC(C1=CC=C(N2N=C(C(O)=O)C(O)=C2)C=C1)C |
| Synonyms | 4-hydroxy-1-[4-(propan-2-yl)phenyl]-1H-pyrazole-3-carboxylic acid,
1152624-72-0,
CHEMBL3467522,
ZINC37010702,
AKOS008121483,
MCULE-6819697265,
NE19874,
EN300-84858,
|
| Complexity | 301 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 246.1g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 18 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 246.266g/mol |
| Monoisotopic Mass | 246.1g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 75.4A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.1 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number