2-methyl-1-(1-methyl-1H-pyrazol-4-yl)pentane-1,3-dione

• ChemBase ID: 60318
• Molecular Formular: C10H14N2O2
• Molecular Mass: 194.23036
• Monoisotopic Mass: 194.1055277
• SMILES: n1(cc(cn1)C(=O)C(C(=O)CC)C)C
• Canonical SMILES: CCC(=O)C(C(=O)c1cnn(c1)C)C
• InChI: InChI=1S/C10H14N2O2/c1-4-9(13)7(2)10(14)8-5-11-12(3)6-8/h5-7H,4H2,1-3H3
• InChIKey: GTXSPANQKVWLQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-1-(1-methyl-1H-pyrazol-4-yl)pentane-1,3-dione
• IUPAC Traditional name: 2-methyl-1-(1-methylpyrazol-4-yl)pentane-1,3-dione
• Synonyms: 2-Methyl-1-(1-methyl-1H-pyrazol-4-yl)pentane-1,3-dione

Database IDs

• MDL Number: MFCD08700714
• PubChem SID: 162026059
• PubChem CID: 23005733

CALCULATED PROPERTIES

• Acid pKa: 9.107091
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4240036
• LogD (pH = 7.4): 1.4157547
• Log P: 1.4241295
• Molar Refractivity: 64.4608 cm^3
• Polarizability: 20.098452 Å^3
• Polar Surface Area: 51.96 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false