3-(5-methyl-1H-pyrazol-1-yl)propanoic acid

• ChemBase ID: 10986
• Molecular Formular: C7H10N2O2
• Molecular Mass: 154.1665
• Monoisotopic Mass: 154.07422757
• SMILES: n1(nccc1C)CCC(=O)O
• Canonical SMILES: OC(=O)CCn1nccc1C
• InChI: InChI=1S/C7H10N2O2/c1-6-2-4-8-9(6)5-3-7(10)11/h2,4H,3,5H2,1H3,(H,10,11)
• InChIKey: AVWPEIKOPXXROD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-methyl-1H-pyrazol-1-yl)propanoic acid
• IUPAC Traditional name: 3-(5-methylpyrazol-1-yl)propanoic acid
• Synonyms: 3-(5-methyl-1H-pyrazol-1-yl)propanoic acid; 3-(5-Methylpyrazol-1-yl)propionic acid

Database IDs

• CAS Number: 180741-46-2
• MDL Number: MFCD00996156
• PubChem SID: 160974293
• PubChem CID: 814994

CALCULATED PROPERTIES

• Acid pKa: 4.1237836
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1041076
• LogD (pH = 7.4): -2.7865
• Log P: 0.16065879
• Molar Refractivity: 50.8951 cm^3
• Polarizability: 14.990291 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.273

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%