| CAS Number | 52793-45-0 |
| Catalog Number | AG00IS7B(AGN-PC-0SDMEL) |
| Chemical Name | ethyl 5-amino-1-(4-methylbenzenesulfonyl)-1H-pyrazole-4-carboxylate |
| IUPAC Name | ethyl 5-amino-1-(4-methylphenyl)sulfonylpyrazole-4-carboxylate |
| InChI | InChI=1S/C13H15N3O4S/c1-3-20-13(17)11-8-15-16(12(11)14)21(18,19)10-6-4-9(2)5-7-10/h4-8H,3,14H2,1-2H3 |
| InChI Key | JUHMHPOXZAYYJP-UHFFFAOYSA-N |
| MDL Number | MFCD04124909 |
| Molecular Formula | C13H15N3O4S |
| Molecular Weight | 309.3409 |
| SMILES | NC1=C(C=NN1S(=O)(=O)C1=CC=C(C)C=C1)C(=O)OCC |
| Synonyms | 52793-45-0,
ethyl 5-amino-1-[(4-methylphenyl)sulfonyl]-1H-pyrazole-4-carboxylate,
ethyl 5-amino-1-(4-methylbenzenesulfonyl)-1H-pyrazole-4-carboxylate,
AC1N85J9,
KS-00001UR9,
ZINC4091903,
AKOS005086051,
2P-526S,
MCULE-3409239539,
SR-01000308025,
SR-01000308025-1,
1-Tosyl-5-amino-1H-pyrazole-4-carboxylic acid ethyl ester,
ethyl 5-amino-1-(4-methylphenyl)sulfonylpyrazole-4-carboxylate,
CID4313463,
Ethyl 5-amino-1-(4-methylphenyl)sulfonyl-pyrazole-4-carboxylate,
|
| Complexity | 468 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 309.078g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 21 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 309.34g/mol |
| Monoisotopic Mass | 309.078g/mol |
| Rotatable Bond Count | 5 |
| Topological Polar Surface Area | 113A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.2 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number