2,3-dihydro-1H-pyrazol-3-one

• ChemBase ID: 795827
• Molecular Formular: C3H4N2O
• Molecular Mass: 84.07666
• Monoisotopic Mass: 84.03236276
• SMILES: [nH]1[nH]c(=O)cc1
• Canonical SMILES: O=c1cc[nH][nH]1
• InChI: InChI=1S/C3H4N2O/c6-3-1-2-4-5-3/h1-2H,(H2,4,5,6)
• InChIKey: XBYRMPXUBGMOJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 137-45-1

CALCULATED PROPERTIES

• Acid pKa: 8.569037
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.80717766
• LogD (pH = 7.4): -0.8335506
• Log P: -0.80682945
• Molar Refractivity: 31.6416 cm^3
• Polarizability: 7.687856 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%