| CAS Number | 1152624-58-2 |
| Catalog Number | AG01AKUS |
| Chemical Name | 4-Hydroxy-1-[3-(propan-2-yl)phenyl]-1H-pyrazole-3-carboxylic acid |
| IUPAC Name | 4-hydroxy-1-(3-propan-2-ylphenyl)pyrazole-3-carboxylic acid |
| InChI | InChI=1S/C13H14N2O3/c1-8(2)9-4-3-5-10(6-9)15-7-11(16)12(14-15)13(17)18/h3-8,16H,1-2H3,(H,17,18) |
| InChI Key | IZGNORNRZCCVCK-UHFFFAOYSA-N |
| MDL Number | MFCD11523841 |
| Molecular Formula | C13H14N2O3 |
| Molecular Weight | 246.2619 |
| SMILES | CC(C1=CC(N2N=C(C(O)=O)C(O)=C2)=CC=C1)C |
| Synonyms | 4-hydroxy-1-[3-(propan-2-yl)phenyl]-1H-pyrazole-3-carboxylic acid,
1152624-58-2,
CHEMBL3464224,
ZINC37010695,
AKOS009290212,
MCULE-7733918490,
NE25686,
EN300-85347,
Z1258674149,
|
| Complexity | 309 |
| 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 |
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Certificate of Analysis
Lot Number