3-(3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-4-yl)propanoic acid

• ChemBase ID: 30699
• Molecular Formular: C7H10N2O3
• Molecular Mass: 170.1659
• Monoisotopic Mass: 170.06914219
• SMILES: N1=C(C(C(=O)N1)CCC(=O)O)C
• Canonical SMILES: OC(=O)CCC1C(=NNC1=O)C
• InChI: InChI=1S/C7H10N2O3/c1-4-5(2-3-6(10)11)7(12)9-8-4/h5H,2-3H2,1H3,(H,9,12)(H,10,11)
• InChIKey: QXCDEFDXIXQKDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-4-yl)propanoic acid
• IUPAC Traditional name: 3-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)propanoic acid
• Synonyms: 3-(3-Methyl-5-oxo-4,5-dihydro-1H-pyrazol-4-yl)-propionic acid; 3-(3-Methyl-5-oxo-4,5-dihydro-1H-pyrazol-4-yl)propanoic acid

Database IDs

• CAS Number: 224568-17-6
• MDL Number: MFCD03030173
• PubChem SID: 160994006
• PubChem CID: 2771950

CALCULATED PROPERTIES

• Acid pKa: 4.173665
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5869699
• LogD (pH = 7.4): -3.2944558
• Log P: -0.24305205
• Molar Refractivity: 40.2601 cm^3
• Polarizability: 15.481996 Å^3
• Polar Surface Area: 78.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.329
• Hydrophobicity(logP): -0.769

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%