| CAS Number | 1006446-62-3 |
| Catalog Number | AG01A2X7(AGN-PC-0WBABJ) |
| Chemical Name | 3-(1,5-dimethyl-1H-pyrazol-4-yl)propanoic acid |
| IUPAC Name | 3-(1,5-dimethylpyrazol-4-yl)propanoic acid |
| InChI | InChI=1S/C8H12N2O2/c1-6-7(3-4-8(11)12)5-9-10(6)2/h5H,3-4H2,1-2H3,(H,11,12) |
| InChI Key | OVOBLZVNLBPYGO-UHFFFAOYSA-N |
| MDL Number | MFCD04970956 |
| Molecular Formula | C8H12N2O2 |
| Molecular Weight | 168.1931 |
| SMILES | CC1=C(CCC(=O)O)C=NN1C |
| Synonyms | 3-(1,5-dimethyl-1H-pyrazol-4-yl)propanoic acid,
1006446-62-3,
3-(1,5-Dimethyl-1H-pyrazol-4-yl)-propionic acid,
3-(1,5-dimethylpyrazol-4-yl)propanoic acid,
CTK6B3616,
ZINC2538724,
SBB022450,
STK347022,
AKOS000302318,
MCULE-6409681935,
NE27582,
TR-056432,
ST45115428,
F2169-0849,
|
| Complexity | 172 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 168.09g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 168.196g/mol |
| Monoisotopic Mass | 168.09g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 55.1A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 0.4 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number