| CAS Number | 790263-53-5 |
| Catalog Number | AG00ICZQ |
| Chemical Name | 4-oxo-4-(3-phenyl-4,5-dihydro-1H-pyrazol-1-yl)butanoic acid |
| IUPAC Name | 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoic acid |
| InChI | InChI=1S/C13H14N2O3/c16-12(6-7-13(17)18)15-9-8-11(14-15)10-4-2-1-3-5-10/h1-5H,6-9H2,(H,17,18) |
| InChI Key | VECNTNSSHKQXBN-UHFFFAOYSA-N |
| MDL Number | MFCD06357383 |
| Molecular Formula | C13H14N2O3 |
| Molecular Weight | 246.2619 |
| SMILES | OC(CCC(N1N=C(C2=CC=CC=C2)CC1)=O)=O |
| Synonyms | 4-oxo-4-(3-phenyl-4,5-dihydro-1H-pyrazol-1-yl)butanoic acid,
790263-53-5,
AC1MOHNJ,
CTK7G2705,
HMS1730B02,
AC1Q7553,
ZINC3887894,
MFCD06357383,
AKOS008965400,
MCULE-5263008011,
NE29855,
EN300-09760,
Z56347056,
4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoic acid,
CID3369281,
4-oxo-4-(3-phenyl-4,5-dihydropyrazol-1-yl)butanoic Acid,
|
| Complexity | 359 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 246.1g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 18 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 246.266g/mol |
| Monoisotopic Mass | 246.1g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 70A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 0.6 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number