4-[(Dimethylamino)methylene]-2,4-dihydro-3H-pyrazol-3-one - CAS 338750-79-1
Catalog: |
BB054208 |
Product Name: |
4-[(Dimethylamino)methylene]-2,4-dihydro-3H-pyrazol-3-one |
CAS: |
338750-79-1 |
Synonyms: |
3H-Pyrazol-3-one, 4-[(dimethylamino)methylene]-2,4-dihydro-; 4-[(dimethylamino)methylidene]-4,5-dihydro-1H-pyrazol-5-one |
Related CAS: | 821016-54-0 (4E-isomer)
|
IUPAC Name: | 4-(dimethylaminomethylidene)-1H-pyrazol-5-one |
Molecular Weight: | 139.16 |
Molecular Formula: | C6H9N3O |
Canonical SMILES: | CN(C)C=C1C=NNC1=O |
InChI: | InChI=1S/C6H9N3O/c1-9(2)4-5-3-7-8-6(5)10/h3-4H,1-2H3,(H,8,10) |
InChI Key: | DKNARJWAYOXLPT-UHFFFAOYSA-N |
Melting Point: | 243-245°C |
Purity: | >95% |
Density: | 1.19±0.1 g/cm3 |
Storage: | Store at RT |
Complexity: | 205 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 1 |
Exact Mass: | 139.074561919 |
Formal Charge: | 0 |
Heavy Atom Count: | 10 |
Hydrogen Bond Acceptor Count: | 3 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 139.074561919 |
Rotatable Bond Count: | 1 |
Topological Polar Surface Area: | 44.7 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | -0.4 |
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