2,5-dimethyl-2,3-dihydro-1H-pyrazol-3-one

• ChemBase ID: 70558
• Molecular Formular: C5H8N2O
• Molecular Mass: 112.12982
• Monoisotopic Mass: 112.06366289
• SMILES: [nH]1n(c(=O)cc1C)C
• Canonical SMILES: Cc1[nH]n(c(=O)c1)C
• InChI: InChI=1S/C5H8N2O/c1-4-3-5(8)7(2)6-4/h3,6H,1-2H3
• InChIKey: JXPVQFCUIAKFLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dimethyl-2,3-dihydro-1H-pyrazol-3-one
• IUPAC Traditional name: 2,5-dimethyl-1H-pyrazol-3-one
• Synonyms: 2,5-Dimethyl-1H-pyrazol-3(2H)-one

Database IDs

• CAS Number: 2749-59-9
• PubChem SID: 162036273
• PubChem CID: 2766847

CALCULATED PROPERTIES

• Acid pKa: 8.061717
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.38219947
• LogD (pH = 7.4): -0.4610899
• Log P: -0.3810807
• Molar Refractivity: 42.3574 cm^3
• Polarizability: 11.336106 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%