| CAS Number | 1152933-94-2 |
| Catalog Number | AG019WTT |
| Chemical Name | 1-methyl-3-(4-nitrophenyl)-1H-pyrazole-4-carboxylic acid |
| IUPAC Name | 1-methyl-3-(4-nitrophenyl)pyrazole-4-carboxylic acid |
| InChI | InChI=1S/C11H9N3O4/c1-13-6-9(11(15)16)10(12-13)7-2-4-8(5-3-7)14(17)18/h2-6H,1H3,(H,15,16) |
| InChI Key | PYFSARQBYCNVFX-UHFFFAOYSA-N |
| MDL Number | MFCD11539888 |
| Molecular Formula | C11H9N3O4 |
| Molecular Weight | 247.2069 |
| SMILES | CN1N=C(C2=CC=C([N+]([O-])=O)C=C2)C(C(O)=O)=C1 |
| Synonyms | 1-methyl-3-(4-nitrophenyl)-1H-pyrazole-4-carboxylic acid,
1152933-94-2,
AC1Q3YQU,
CTK6I2065,
ZINC37311580,
AKOS009307516,
MCULE-8103822937,
NE42013,
EN300-53126,
Z803129882,
|
| Complexity | 336 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 247.059g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 18 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 247.21g/mol |
| Monoisotopic Mass | 247.059g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 101A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.3 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number