| CAS Number | 926187-51-1 |
| Catalog Number | AG01A8A8 |
| Chemical Name | 1-[2-chloro-5-(trifluoromethyl)phenyl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxylic acid |
| IUPAC Name | 1-[2-chloro-5-(trifluoromethyl)phenyl]-5,6-dihydro-4H-cyclopenta[c]pyrazole-3-carboxylic acid |
| InChI | InChI=1S/C14H10ClF3N2O2/c15-9-5-4-7(14(16,17)18)6-11(9)20-10-3-1-2-8(10)12(19-20)13(21)22/h4-6H,1-3H2,(H,21,22) |
| InChI Key | BOJUOGNLBNUJAD-UHFFFAOYSA-N |
| MDL Number | MFCD09049995 |
| Molecular Formula | C14H10ClF3N2O2 |
| Molecular Weight | 330.6896 |
| SMILES | OC(C1C2=C(CCC2)N(C2=C(Cl)C=CC(C(F)(F)F)=C2)N=1)=O |
| Synonyms | 1-[2-chloro-5-(trifluoromethyl)phenyl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxylic acid,
926187-51-1,
CTK6H1257,
ZINC22147758,
AKOS008099428,
MCULE-6966222231,
NE27167,
EN300-61141,
AC1Q746G,
|
| Complexity | 448 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 330.03829g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 22 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 330.69g/mol |
| Monoisotopic Mass | 330.03829g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 55.1Ų |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 4 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number