| CAS Number | 1094269-98-3 |
| Catalog Number | AG01A2BN(AGN-PC-0WO0ER) |
| Chemical Name | 2-(1-Methyl-5-oxo-4,5-dihydro-1H-pyrazol-3-yl)acetic acid |
| IUPAC Name | 2-(1-methyl-5-oxo-4H-pyrazol-3-yl)acetic acid |
| InChI | InChI=1S/C6H8N2O3/c1-8-5(9)2-4(7-8)3-6(10)11/h2-3H2,1H3,(H,10,11) |
| InChI Key | CDTCEMOVQWPDDS-UHFFFAOYSA-N |
| MDL Number | MFCD11133565 |
| Molecular Formula | C6H8N2O3 |
| Molecular Weight | 156.1393 |
| SMILES | CN1C(=O)CC(CC(O)=O)=N1 |
| Synonyms | 2-(1-methyl-5-oxo-4,5-dihydro-1H-pyrazol-3-yl)acetic acid,
1094269-98-3,
ZINC36721568,
AKOS009288699,
MCULE-1390756802,
NE21289,
Z1868430499,
|
| Complexity | 234 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 156.053g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 11 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 156.141g/mol |
| Monoisotopic Mass | 156.053g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 70A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | -0.6 |
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Certificate of Analysis
Lot Number