| CAS Number | 1004043-11-1 |
| Catalog Number | AG019LJO |
| Chemical Name | 1-(3-chlorophenyl)-5-(propan-2-yl)-1H-pyrazole-4-carboxylic acid |
| IUPAC Name | 1-(3-chlorophenyl)-5-propan-2-ylpyrazole-4-carboxylic acid |
| InChI | InChI=1S/C13H13ClN2O2/c1-8(2)12-11(13(17)18)7-15-16(12)10-5-3-4-9(14)6-10/h3-8H,1-2H3,(H,17,18) |
| InChI Key | NISKMRGGLXNDJN-UHFFFAOYSA-N |
| MDL Number | MFCD09971499 |
| Molecular Formula | C13H13ClN2O2 |
| Molecular Weight | 264.7075 |
| SMILES | CC(C1N(C2=CC(Cl)=CC=C2)N=CC=1C(O)=O)C |
| Synonyms | 1-(3-chlorophenyl)-5-(propan-2-yl)-1H-pyrazole-4-carboxylic acid,
1004043-11-1,
1-(3-chlorophenyl)-5-isopropyl-1H-pyrazole-4-carboxylic acid,
AC1OZJVF,
AC1Q1OBS,
CTK6H2752,
ZINC6775933,
AKOS009171112,
MCULE-5577024407,
NE21744,
EN300-31491,
Z335451370,
1-(3-chlorophenyl)-5-propan-2-ylpyrazole-4-carboxylic acid,
CID8081351,
1-(3-chlorophenyl)-5-propan-2-yl-pyrazole-4-carboxylic Acid,
|
| Complexity | 311 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 264.067g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 18 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 264.709g/mol |
| Monoisotopic Mass | 264.067g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 55.1A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.2 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number