| CAS Number | 956764-90-2 |
| Catalog Number | AG019JIT |
| Chemical Name | 3-(2-methylphenyl)-1-phenyl-1H-pyrazole-4-carboxylic acid |
| IUPAC Name | 3-(2-methylphenyl)-1-phenylpyrazole-4-carboxylic acid |
| InChI | InChI=1S/C17H14N2O2/c1-12-7-5-6-10-14(12)16-15(17(20)21)11-19(18-16)13-8-3-2-4-9-13/h2-11H,1H3,(H,20,21) |
| InChI Key | TXZZVNJBDDMPDJ-UHFFFAOYSA-N |
| MDL Number | MFCD06357387 |
| Molecular Formula | C17H14N2O2 |
| Molecular Weight | 278.3053 |
| SMILES | OC(=O)c1cn(nc1c1ccccc1C)c1ccccc1 |
| Synonyms | 3-(2-methylphenyl)-1-phenyl-1H-pyrazole-4-carboxylic acid,
956764-90-2,
AC1MRSGS,
AC1Q2NQM,
CTK7J0465,
ZINC3887822,
AKOS000118542,
MCULE-5001034932,
NE19466,
EN300-09561,
AB00728489-01,
Z56347012,
3-(2-methylphenyl)-1-phenylpyrazole-4-carboxylic acid,
CID3473257,
3-(2-methylphenyl)-1-phenyl-pyrazole-4-carboxylic Acid,
|
| Complexity | 368 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 278.106g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 21 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 278.311g/mol |
| Monoisotopic Mass | 278.106g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 55.1A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.4 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number