2-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)acetic acid

• ChemBase ID: 17634
• Molecular Formular: C9H12N2O3
• Molecular Mass: 196.20318
• Monoisotopic Mass: 196.08479225
• SMILES: c1(c(n(nc1C)CC(=O)O)C)C(=O)C
• Canonical SMILES: OC(=O)Cn1nc(c(c1C)C(=O)C)C
• InChI: InChI=1S/C9H12N2O3/c1-5-9(7(3)12)6(2)11(10-5)4-8(13)14/h4H2,1-3H3,(H,13,14)
• InChIKey: SOAAGCCBFNEUKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)acetic acid
• IUPAC Traditional name: (4-acetyl-3,5-dimethylpyrazol-1-yl)acetic acid
• Synonyms: (4-Acetyl-3,5-dimethyl-pyrazol-1-yl)-acetic acid; (4-Acetyl-3,5-dimethyl-1H-pyrazol-1-yl)acetic acid

Database IDs

• CAS Number: 890092-87-2
• MDL Number: MFCD07186496
• PubChem SID: 160980941
• PubChem CID: 3162907

CALCULATED PROPERTIES

• Acid pKa: 3.6482363
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.1803281
• LogD (pH = 7.4): -3.593253
• Log P: -0.51536393
• Molar Refractivity: 61.19 cm^3
• Polarizability: 18.690144 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.245

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%