| CAS Number | 1019074-26-0 |
| Catalog Number | AG019L1J |
| Chemical Name | 3-[1-(2-cyanoethyl)-3,5-dimethyl-1H-pyrazol-4-yl]propanoic acid |
| IUPAC Name | 3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanoic acid |
| InChI | InChI=1S/C11H15N3O2/c1-8-10(4-5-11(15)16)9(2)14(13-8)7-3-6-12/h3-5,7H2,1-2H3,(H,15,16) |
| InChI Key | NKLXFIZDENWOEQ-UHFFFAOYSA-N |
| MDL Number | MFCD09051597 |
| Molecular Formula | C11H15N3O2 |
| Molecular Weight | 221.2557 |
| SMILES | CC1C(CCC(O)=O)=C(C)N(CCC#N)N=1 |
| Synonyms | 3-[1-(2-cyanoethyl)-3,5-dimethyl-1H-pyrazol-4-yl]propanoic acid,
1019074-26-0,
EN300-29509,
AC1Q2PV2,
CTK7D0261,
ZINC12804196,
AKOS000135157,
MCULE-3729378948,
NE39854,
Z285139192,
|
| Complexity | 297 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 221.116g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 221.26g/mol |
| Monoisotopic Mass | 221.116g/mol |
| Rotatable Bond Count | 5 |
| Topological Polar Surface Area | 78.9A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 0.4 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number