4,5-dihydro-1H-pyrazol-5-one

• ChemBase ID: 285375
• Molecular Formular: C3H4N2O
• Molecular Mass: 84.07666
• Monoisotopic Mass: 84.03236276
• SMILES: C1(=O)CC=NN1
• Canonical SMILES: C1C=NNC1=O
• InChI: InChI=1S/C3H4N2O/c6-3-1-2-4-5-3/h2H,1H2,(H,5,6)
• InChIKey: ZRHUHDUEXWHZMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dihydro-1H-pyrazol-5-one
• IUPAC Traditional name: 2,4-dihydropyrazol-3-one
• Synonyms: 2,4-dihydro-3H-pyrazol-3-one; 1H-Pyrazol-5(4H)-one

Database IDs

• CAS Number: 137-44-0
• MDL Number: MFCD00629300; MFCD00127223
• PubChem SID: 180670906
• PubChem CID: 316289

CALCULATED PROPERTIES

• Acid pKa: 11.816413
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.8432508
• LogD (pH = 7.4): -0.84319156
• Log P: -0.84317565
• Molar Refractivity: 20.3417 cm^3
• Polarizability: 7.5348015 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): -0.065

Product Information

• Purity: 95%; 95+%