| CAS Number | 1019071-94-3 |
| Catalog Number | AG019KVC |
| Chemical Name | 3-[4-(2-carboxyethyl)-3,5-dimethyl-1H-pyrazol-1-yl]propanoic acid |
| IUPAC Name | 3-[1-(2-carboxyethyl)-3,5-dimethylpyrazol-4-yl]propanoic acid |
| InChI | InChI=1S/C11H16N2O4/c1-7-9(3-4-10(14)15)8(2)13(12-7)6-5-11(16)17/h3-6H2,1-2H3,(H,14,15)(H,16,17) |
| InChI Key | SAZRWEUPTPCRPX-UHFFFAOYSA-N |
| MDL Number | MFCD09802060 |
| Molecular Formula | C11H16N2O4 |
| Molecular Weight | 240.2557 |
| SMILES | CC1C(CCC(O)=O)=C(C)N(CCC(O)=O)N=1 |
| Synonyms | 3-[4-(2-carboxyethyl)-3,5-dimethyl-1H-pyrazol-1-yl]propanoic acid,
1019071-94-3,
3-[1-(2-carboxyethyl)-3,5-dimethyl-1H-pyrazol-4-yl]propanoic acid,
AC1Q2PVA,
CTK7J4181,
ZINC12505787,
AKOS009140747,
MCULE-2286078405,
NE18121,
EN300-28599,
Z285139264,
|
| Complexity | 295 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 240.111g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 240.259g/mol |
| Monoisotopic Mass | 240.111g/mol |
| Rotatable Bond Count | 6 |
| Topological Polar Surface Area | 92.4A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 0.2 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number