1-(1,5-dimethyl-1H-pyrazol-4-yl)ethan-1-one

• ChemBase ID: 25208
• Molecular Formular: C7H10N2O
• Molecular Mass: 138.1671
• Monoisotopic Mass: 138.07931295
• SMILES: c1(c(n(nc1)C)C)C(=O)C
• Canonical SMILES: CC(=O)c1cnn(c1C)C
• InChI: InChI=1S/C7H10N2O/c1-5-7(6(2)10)4-8-9(5)3/h4H,1-3H3
• InChIKey: TXXZNYALZCZZSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1,5-dimethyl-1H-pyrazol-4-yl)ethan-1-one
• IUPAC Traditional name: 1-(1,5-dimethylpyrazol-4-yl)ethanone
• Synonyms: 1-(1,5-Dimethyl-1H-pyrazol-4-yl)ethanone

Database IDs

• CAS Number: 21686-05-5
• MDL Number: MFCD03419815
• PubChem SID: 160988515
• PubChem CID: 7019427

CALCULATED PROPERTIES

• Acid pKa: 15.385729
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.15824616
• LogD (pH = 7.4): 0.15831384
• Log P: 0.15831472
• Molar Refractivity: 50.5139 cm^3
• Polarizability: 14.41201 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 47 - 49°C
• Hydrophobicity(logP): 0.479

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%