| CAS Number | 1158142-40-5 |
| Catalog Number | AG01E9NE |
| Chemical Name | 2-cyano-3-(1-methyl-1H-pyrazol-4-yl)prop-2-enoic acid |
| IUPAC Name | (E)-2-cyano-3-(1-methylpyrazol-4-yl)prop-2-enoic acid |
| InChI | InChI=1S/C8H7N3O2/c1-11-5-6(4-10-11)2-7(3-9)8(12)13/h2,4-5H,1H3,(H,12,13)/b7-2+ |
| InChI Key | MMHBDTXUDSOMKD-FARCUNLSSA-N |
| MDL Number | MFCD29041029 |
| Molecular Formula | C8H7N3O2 |
| Molecular Weight | 177.1601 |
| SMILES | CN1N=CC(C=C(C(O)=O)C#N)=C1 |
| Synonyms | 2-cyano-3-(1-methyl-1H-pyrazol-4-yl)prop-2-enoic acid,
1158142-40-5,
ZINC20074832,
AKOS000262611,
|
| Complexity | 289 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 1 |
| Exact Mass | 177.054g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 177.163g/mol |
| Monoisotopic Mass | 177.054g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 78.9A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 0.1 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number