| CAS Number | 1340093-64-2 |
| Catalog Number | AG01AEW0 |
| Chemical Name | 5-Methyl-1-(oxan-4-ylmethyl)-1h-pyrazole-4-carboxylic acid |
| IUPAC Name | 5-methyl-1-(oxan-4-ylmethyl)pyrazole-4-carboxylic acid |
| InChI | InChI=1S/C11H16N2O3/c1-8-10(11(14)15)6-12-13(8)7-9-2-4-16-5-3-9/h6,9H,2-5,7H2,1H3,(H,14,15) |
| InChI Key | JWRRBCDGUBJUFY-UHFFFAOYSA-N |
| MDL Number | MFCD20330848 |
| Molecular Formula | C11H16N2O3 |
| Molecular Weight | 224.2563 |
| SMILES | CC1N(CC2CCOCC2)N=CC=1C(O)=O |
| Synonyms | 5-methyl-1-(oxan-4-ylmethyl)-1H-pyrazole-4-carboxylic acid,
1340093-64-2,
ZINC70706896,
AKOS013774063,
MCULE-9233138746,
NE43903,
Z1742006013,
5-methyl-1-[(oxan-4-yl)methyl]-1H-pyrazole-4-carboxylic acid,
|
| Complexity | 254 |
| 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 | 3 |
| Topological Polar Surface Area | 64.4A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 0.7 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number