1-(1,3-dimethyl-1H-pyrazol-4-yl)ethan-1-one

• ChemBase ID: 27421
• Molecular Formular: C7H10N2O
• Molecular Mass: 138.1671
• Monoisotopic Mass: 138.07931295
• SMILES: c1(c(nn(c1)C)C)C(=O)C
• Canonical SMILES: Cn1nc(c(c1)C(=O)C)C
• InChI: InChI=1S/C7H10N2O/c1-5-7(6(2)10)4-9(3)8-5/h4H,1-3H3
• InChIKey: BRJHIUPNDYVERF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1,3-dimethyl-1H-pyrazol-4-yl)ethan-1-one
• IUPAC Traditional name: 1-(1,3-dimethylpyrazol-4-yl)ethanone
• Synonyms: 1-(1,3-Dimethyl-1H-pyrazol-4-yl)ethanone; 1-(1,3-dimethyl-1H-pyrazol-4-yl)ethan-1-one

Database IDs

• CAS Number: 1123-48-4; 52773-23-6
• MDL Number: MFCD00466839
• PubChem SID: 160990728
• PubChem CID: 843977

CALCULATED PROPERTIES

• Acid pKa: 15.195429
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.0899155
• LogD (pH = 7.4): 0.090120934
• Log P: 0.090123564
• Molar Refractivity: 49.9557 cm^3
• Polarizability: 14.410484 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 72 - 74°C
• Hydrophobicity(logP): 0.253

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 98%