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

• ChemBase ID: 283810
• Molecular Formular: C7H10N2O2
• Molecular Mass: 154.1665
• Monoisotopic Mass: 154.07422757
• SMILES: n1n(ccc1CCC(=O)O)C
• Canonical SMILES: Cn1ccc(n1)CCC(=O)O
• InChI: InChI=1S/C7H10N2O2/c1-9-5-4-6(8-9)2-3-7(10)11/h4-5H,2-3H2,1H3,(H,10,11)
• InChIKey: PPFKNQWVFHTYMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06808504
• PubChem SID: 180669341
• PubChem CID: 19622629

CALCULATED PROPERTIES

• Acid pKa: 4.07289
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0883164
• LogD (pH = 7.4): -2.7621577
• Log P: 0.3573388
• Molar Refractivity: 50.4462 cm^3
• Polarizability: 14.987824 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

Product Information

• Purity: 95%