| CAS Number | 1249323-93-0 |
| Catalog Number | AG01B6JL |
| Chemical Name | 1-((Tetrahydro-2H-pyran-4-yl)methyl)-1H-pyrazole-4-carboxylic acid |
| IUPAC Name | 1-(oxan-4-ylmethyl)pyrazole-4-carboxylic acid |
| InChI | InChI=1S/C10H14N2O3/c13-10(14)9-5-11-12(7-9)6-8-1-3-15-4-2-8/h5,7-8H,1-4,6H2,(H,13,14) |
| InChI Key | QRZATPQSQLYCFJ-UHFFFAOYSA-N |
| MDL Number | MFCD16745800 |
| Molecular Formula | C10H14N2O3 |
| Molecular Weight | 210.2298 |
| SMILES | OC(C1=CN(CC2CCOCC2)N=C1)=O |
| Synonyms | 1249323-93-0,
1-(Oxan-4-ylmethyl)-1H-pyrazole-4-carboxylic acid,
1-((Tetrahydro-2H-pyran-4-yl)methyl)-1H-pyrazole-4-carboxylic acid,
ZINC52173435,
AKOS011672828,
KS-7100,
1-[(oxan-4-yl)methyl]-1H-pyrazole-4-carboxylic acid,
|
| Complexity | 229 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 210.1g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 210.233g/mol |
| Monoisotopic Mass | 210.1g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 64.4A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 0.3 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number