| CAS Number | 877140-08-4 |
| Catalog Number | AG019M1P |
| Chemical Name | 3-[2-(4-fluorophenyl)-5-methyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl]propanoic acid |
| IUPAC Name | 3-[2-(4-fluorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]propanoic acid |
| InChI | InChI=1S/C13H13FN2O3/c1-8-11(6-7-12(17)18)13(19)16(15-8)10-4-2-9(14)3-5-10/h2-5,15H,6-7H2,1H3,(H,17,18) |
| InChI Key | SRQRKLWNQHQGJW-UHFFFAOYSA-N |
| MDL Number | MFCD07847632 |
| Molecular Formula | C13H13FN2O3 |
| Molecular Weight | 264.2523 |
| SMILES | CC1=C(CCC(O)=O)C(=O)N(C2=CC=C(F)C=C2)N1 |
| Synonyms | 3-[2-(4-fluorophenyl)-5-methyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl]propanoic acid,
877140-08-4,
AC1PJYRL,
ZINC7974999,
MCULE-9556522192,
NE13740,
Z168882406,
3-[2-(4-fluorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]propanoic acid,
CID9102256,
3-[1-(4-fluorophenyl)-3-methyl-5-oxo-2H-pyrazol-4-yl]propanoic Acid,
|
| Complexity | 414 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 264.091g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 19 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 264.256g/mol |
| Monoisotopic Mass | 264.091g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 69.6A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.7 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number