| CAS Number | 1094331-77-7 |
| Catalog Number | AG01ABVD |
| Chemical Name | 2-[1-(3-chlorophenyl)-5-oxo-4,5-dihydro-1H-pyrazol-3-yl]acetic acid |
| IUPAC Name | 2-[1-(3-chlorophenyl)-5-oxo-4H-pyrazol-3-yl]acetic acid |
| InChI | InChI=1S/C11H9ClN2O3/c12-7-2-1-3-9(4-7)14-10(15)5-8(13-14)6-11(16)17/h1-4H,5-6H2,(H,16,17) |
| InChI Key | DXTRNHVUIUBASS-UHFFFAOYSA-N |
| MDL Number | MFCD11133571 |
| Molecular Formula | C11H9ClN2O3 |
| Molecular Weight | 252.6538 |
| SMILES | OC(CC1CC(=O)N(C2=CC(Cl)=CC=C2)N=1)=O |
| Synonyms | 2-[1-(3-chlorophenyl)-5-oxo-4,5-dihydro-1H-pyrazol-3-yl]acetic acid,
1094331-77-7,
ZINC36721573,
AKOS009289466,
MCULE-8318036929,
NE53607,
Z1686518533,
|
| Complexity | 370 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 252.03g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 252.654g/mol |
| Monoisotopic Mass | 252.03g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 70A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.6 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number