2-(1-methyl-1H-pyrazol-4-yl)propanoic acid

• ChemBase ID: 235370
• Molecular Formular: C7H10N2O2
• Molecular Mass: 154.1665
• Monoisotopic Mass: 154.07422757
• SMILES: c1(cn(nc1)C)C(C(=O)O)C
• Canonical SMILES: OC(=O)C(c1cnn(c1)C)C
• InChI: InChI=1S/C7H10N2O2/c1-5(7(10)11)6-3-8-9(2)4-6/h3-5H,1-2H3,(H,10,11)
• InChIKey: RAVRFCWUMKSDAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-methyl-1H-pyrazol-4-yl)propanoic acid
• IUPAC Traditional name: 2-(1-methylpyrazol-4-yl)propanoic acid
• Synonyms: 2-(1-methyl-1H-pyrazol-4-yl)propanoic acid

Database IDs

• MDL Number: MFCD16109187
• PubChem SID: 164291280
• PubChem CID: 61794143

CALCULATED PROPERTIES

• Acid pKa: 3.93228
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0022115
• LogD (pH = 7.4): -2.6198661
• Log P: 0.58184046
• Molar Refractivity: 50.8435 cm^3
• Polarizability: 14.985851 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.162

Product Information

• Purity: 95%