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

• ChemBase ID: 34583
• Molecular Formular: C7H10N2O2
• Molecular Mass: 154.1665
• Monoisotopic Mass: 154.07422757
• SMILES: n1(ncc(c1)C)C(C(=O)O)C
• Canonical SMILES: CC(n1cc(cn1)C)C(=O)O
• InChI: InChI=1S/C7H10N2O2/c1-5-3-8-9(4-5)6(2)7(10)11/h3-4,6H,1-2H3,(H,10,11)
• InChIKey: SZJMPHMZGHRQRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1005582-20-6
• MDL Number: MFCD03419650
• PubChem SID: 160997890
• PubChem CID: 17024576

CALCULATED PROPERTIES

• Acid pKa: 3.7974799
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.75927573
• LogD (pH = 7.4): -2.309591
• Log P: 0.8568648
• Molar Refractivity: 50.5811 cm^3
• Polarizability: 14.990931 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.439

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%