| CAS Number | 956190-97-9 |
| Catalog Number | AG019K85 |
| Chemical Name | 5-chloro-1-[(4-fluorophenyl)methyl]-3-methyl-1H-pyrazole-4-carboxylic acid |
| IUPAC Name | 5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carboxylic acid |
| InChI | InChI=1S/C12H10ClFN2O2/c1-7-10(12(17)18)11(13)16(15-7)6-8-2-4-9(14)5-3-8/h2-5H,6H2,1H3,(H,17,18) |
| InChI Key | KSUHOEVAAJQNPB-UHFFFAOYSA-N |
| MDL Number | MFCD08691128 |
| Molecular Formula | C12H10ClFN2O2 |
| Molecular Weight | 268.6714 |
| SMILES | CC1C(C(O)=O)=C(Cl)N(CC2=CC=C(F)C=C2)N=1 |
| Synonyms | 5-chloro-1-[(4-fluorophenyl)methyl]-3-methyl-1H-pyrazole-4-carboxylic acid,
956190-97-9,
5-chloro-1-(4-fluorobenzyl)-3-methyl-1H-pyrazole-4-carboxylic acid,
AC1Q2PUC,
SCHEMBL15103795,
CTK7C0458,
ZINC12505140,
AKOS009104958,
MCULE-8488623617,
NE22340,
EN300-25896,
Z220564236,
|
| Complexity | 311 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 268.041g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 18 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 268.672g/mol |
| Monoisotopic Mass | 268.041g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 55.1A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.8 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number