| CAS Number | 1342464-27-0 |
| Catalog Number | AG01B74F |
| Chemical Name | 3,5-DIMETHYL-1-(TETRAHYDRO-2H-PYRAN-4-YL)-1H-PYRAZOLE-4-CARBOXYLIC ACID |
| IUPAC Name | 3,5-dimethyl-1-(oxan-4-yl)pyrazole-4-carboxylic acid |
| InChI | InChI=1S/C11H16N2O3/c1-7-10(11(14)15)8(2)13(12-7)9-3-5-16-6-4-9/h9H,3-6H2,1-2H3,(H,14,15) |
| InChI Key | OXLQZJMKYWSCAN-UHFFFAOYSA-N |
| MDL Number | MFCD19611566 |
| Molecular Formula | C11H16N2O3 |
| Molecular Weight | 224.2563 |
| SMILES | CC1C(C(O)=O)=C(C)N(C2CCOCC2)N=1 |
| Synonyms | 1342464-27-0,
3,5-Dimethyl-1-(tetrahydro-2H-pyran-4-yl)-1H-pyrazole-4-carboxylic acid,
3,5-dimethyl-1-(oxan-4-yl)-1H-pyrazole-4-carboxylic acid,
MFCD19611566,
ZINC68955590,
AKOS013250702,
KS-8112,
|
| Complexity | 266 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 224.116g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 224.26g/mol |
| Monoisotopic Mass | 224.116g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 64.4A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 0.9 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number