| CAS Number | 2361-34-4 |
| Catalog Number | AG00BIGA(AGN-PC-0JMXHW) |
| Chemical Name | 3-(3-Methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl)propanenitrile |
| IUPAC Name | 3-(3-methyl-5-oxo-4H-pyrazol-1-yl)propanenitrile |
| InChI | InChI=1S/C7H9N3O/c1-6-5-7(11)10(9-6)4-2-3-8/h2,4-5H2,1H3 |
| InChI Key | KSTPDBWPPXYJBA-UHFFFAOYSA-N |
| MDL Number | MFCD00756904 |
| Molecular Formula | C7H9N3O |
| Molecular Weight | 151.1659 |
| SMILES | CC1=NN(C(=O)C1)CCC#N |
| Synonyms | 2361-34-4,
3-(3-METHYL-5-OXO-4,5-DIHYDRO-1H-PYRAZOL-1-YL)PROPANENITRILE,
BRN 0608270,
2-Cyanoethyl-3-methylpyrazolone-5,
3-Methyl-5-oxo-2-pyrazoline-1-propionitrile,
2-Pyrazoline-1-propionitrile, 3-methyl-5-oxo-,
AC1L44QV,
3-(3-methyl-5-oxo-4H-pyrazol-1-yl)propanenitrile,
DTXSID40178272,
AKOS009394421,
ZINC100096840,
CJ-12642,
LS-124948,
LS-128801,
K-6437,
C7-H9-N3-O,
CID200622,
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| Complexity | 248 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 151.075g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 11 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 151.169g/mol |
| Monoisotopic Mass | 151.075g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 56.5A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | -0.6 |
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Certificate of Analysis
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