| CAS Number | 1002249-52-6 |
| Catalog Number | AG01BDFH |
| Chemical Name | 1-(2-chlorophenyl)-5-(propan-2-yl)-1H-pyrazole-4-carboxylic acid |
| IUPAC Name | 1-(2-chlorophenyl)-5-propan-2-ylpyrazole-4-carboxylic acid |
| InChI | InChI=1S/C13H13ClN2O2/c1-8(2)12-9(13(17)18)7-15-16(12)11-6-4-3-5-10(11)14/h3-8H,1-2H3,(H,17,18) |
| InChI Key | MPQAENDGYXOMCR-UHFFFAOYSA-N |
| MDL Number | MFCD12069391 |
| Molecular Formula | C13H13ClN2O2 |
| Molecular Weight | 264.7075 |
| SMILES | CC(C1N(C2=C(Cl)C=CC=C2)N=CC=1C(O)=O)C |
| Synonyms | 1-(2-chlorophenyl)-5-(propan-2-yl)-1H-pyrazole-4-carboxylic acid,
1002249-52-6,
AC1OZFH2,
ZINC6774053,
AKOS009475585,
MCULE-8460150902,
NE37838,
Z1837073429,
1-(2-chlorophenyl)-5-propan-2-ylpyrazole-4-carboxylic acid,
CID8079418,
1-(2-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