2-(3-methyl-1H-pyrazol-1-yl)butanoic acid

• ChemBase ID: 283725
• Molecular Formular: C8H12N2O2
• Molecular Mass: 168.19308
• Monoisotopic Mass: 168.08987763
• SMILES: n1(nc(cc1)C)C(C(=O)O)CC
• Canonical SMILES: CCC(n1ccc(n1)C)C(=O)O
• InChI: InChI=1S/C8H12N2O2/c1-3-7(8(11)12)10-5-4-6(2)9-10/h4-5,7H,3H2,1-2H3,(H,11,12)
• InChIKey: WLAMPPWGXFXCKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methyl-1H-pyrazol-1-yl)butanoic acid
• IUPAC Traditional name: 2-(3-methylpyrazol-1-yl)butanoic acid
• Synonyms: 2-(3-methyl-1H-pyrazol-1-yl)butanoic acid

Database IDs

• MDL Number: MFCD04967815
• PubChem SID: 180669256
• PubChem CID: 19618581

CALCULATED PROPERTIES

• Acid pKa: 3.9570458
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5445554
• LogD (pH = 7.4): -2.1318743
• Log P: 0.80724466
• Molar Refractivity: 54.6554 cm^3
• Polarizability: 16.815031 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.968

Product Information

• Purity: 95%