| CAS Number | 1204296-97-8 |
| Catalog Number | AG019X5N |
| Chemical Name | 4-(2-hydroxyethyl)-1-(4-nitrophenyl)-5-oxo-2,5-dihydro-1H-pyrazole-3-carboxylic acid |
| IUPAC Name | 4-(2-hydroxyethyl)-2-(4-nitrophenyl)-3-oxo-1H-pyrazole-5-carboxylic acid |
| InChI | InChI=1S/C12H11N3O6/c16-6-5-9-10(12(18)19)13-14(11(9)17)7-1-3-8(4-2-7)15(20)21/h1-4,13,16H,5-6H2,(H,18,19) |
| InChI Key | UQRZPBDHCBJTBQ-UHFFFAOYSA-N |
| MDL Number | MFCD13196006 |
| Molecular Formula | C12H11N3O6 |
| Molecular Weight | 293.2322 |
| SMILES | OCCC1C(=O)N(C2=CC=C([N+]([O-])=O)C=C2)NC=1C(O)=O |
| Synonyms | 4-(2-hydroxyethyl)-1-(4-nitrophenyl)-5-oxo-2,5-dihydro-1H-pyrazole-3-carboxylic acid,
1204296-97-8,
EN300-54097,
F2130-0170,
Z1258992579,
4-(2-hydroxyethyl)-1-(4-nitrophenyl)-5-oxo-2H-pyrazole-3-carboxylic acid,
4-(2-hydroxyethyl)-1-(4-nitrophenyl)-5-oxo-3-pyrazoline-3-carboxylic acid,
4-(2-Hydroxy-ethyl)-1-(4-nitro-phenyl)-5-oxo-2 ,5-dihydro-1H-pyrazole-3-carboxylic acid,
AC1Q7CIX,
CTK8A3680,
SBB081399,
ZINC38342258,
AKOS000276449,
MCULE-2264836659,
NE18751,
BB 0241037,
|
| Complexity | 490 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 293.065g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 21 |
| Hydrogen Bond Acceptor Count | 7 |
| Hydrogen Bond Donor Count | 3 |
| Isotope Atom Count | 0 |
| Molecular Weight | 293.235g/mol |
| Monoisotopic Mass | 293.065g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 136A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 0.6 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number