1-(1,3-dimethyl-1H-pyrazol-5-yl)ethan-1-one

• ChemBase ID: 63831
• Molecular Formular: C7H10N2O
• Molecular Mass: 138.1671
• Monoisotopic Mass: 138.07931295
• SMILES: c1(n(nc(c1)C)C)C(=O)C
• Canonical SMILES: Cc1nn(c(c1)C(=O)C)C
• InChI: InChI=1S/C7H10N2O/c1-5-4-7(6(2)10)9(3)8-5/h4H,1-3H3
• InChIKey: GQDPHXPGTIMNQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1,3-dimethyl-1H-pyrazol-5-yl)ethan-1-one
• IUPAC Traditional name: 1-(2,5-dimethylpyrazol-3-yl)ethanone
• Synonyms: 1-(1,3-Dimethyl-1H-pyrazol-5-yl)ethanone; 1-(1,3-Dimethyl-1H-pyrazole-5-yl)ethanone

Database IDs

• CAS Number: 87375-38-0
• MDL Number: MFCD04969194
• PubChem SID: 162029570
• PubChem CID: 7017503

CALCULATED PROPERTIES

• Acid pKa: 16.026493
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.010012147
• LogD (pH = 7.4): 0.010123267
• Log P: 0.010124685
• Molar Refractivity: 49.8332 cm^3
• Polarizability: 14.411928 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%