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

• ChemBase ID: 31561
• Molecular Formular: C7H10N2O2
• Molecular Mass: 154.1665
• Monoisotopic Mass: 154.07422757
• SMILES: n1(nccc1CCC(=O)O)C
• Canonical SMILES: Cn1nccc1CCC(=O)O
• InChI: InChI=1S/C7H10N2O2/c1-9-6(4-5-8-9)2-3-7(10)11/h4-5H,2-3H2,1H3,(H,10,11)
• InChIKey: BNIMNWBBWQHMIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-methyl-1H-pyrazol-5-yl)propanoic acid
• IUPAC Traditional name: 3-(2-methylpyrazol-3-yl)propanoic acid
• Synonyms: 3-(2-Methyl-2H-pyrazol-3-yl)-propionic acid; 3-(1-methyl-1H-pyrazol-5-yl)propanoic acid

Database IDs

• CAS Number: 796845-50-6
• MDL Number: MFCD06808507
• PubChem SID: 160994868
• PubChem CID: 19622632

CALCULATED PROPERTIES

• Acid pKa: 4.074764
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2000399
• LogD (pH = 7.4): -2.8731084
• Log P: 0.2475165
• Molar Refractivity: 50.9015 cm^3
• Polarizability: 14.987718 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.212

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%