4-[(dimethylamino)methylidene]-4,5-dihydro-1H-pyrazol-5-one

• ChemBase ID: 112892
• Molecular Formular: C6H9N3O
• Molecular Mass: 139.15516
• Monoisotopic Mass: 139.07456192
• SMILES: C1(=CN(C)C)C(=O)NN=C1
• Canonical SMILES: CN(C=C1C=NNC1=O)C
• InChI: InChI=1S/C6H9N3O/c1-9(2)4-5-3-7-8-6(5)10/h3-4H,1-2H3,(H,8,10)
• InChIKey: DKNARJWAYOXLPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(dimethylamino)methylidene]-4,5-dihydro-1H-pyrazol-5-one
• IUPAC Traditional name: 4-[(dimethylamino)methylidene]-2H-pyrazol-3-one
• Synonyms: 4-[(dimethylamino)methylene]-2,4-dihydro-3H-pyrazol-3-one

Database IDs

• CAS Number: 821016-54-0
• MDL Number: MFCD00138484
• PubChem SID: 162097658
• PubChem CID: 4554782

CALCULATED PROPERTIES

• Acid pKa: 11.747333
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.41557
• LogD (pH = 7.4): -0.8204336
• Log P: -0.80383307
• Molar Refractivity: 38.4241 cm^3
• Polarizability: 13.914051 Å^3
• Polar Surface Area: 44.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 243 - 245 °C

Product Information

• Purity: >95%