2-(3,5-diethyl-1H-pyrazol-4-yl)acetic acid

• ChemBase ID: 282369
• Molecular Formular: C9H14N2O2
• Molecular Mass: 182.21966
• Monoisotopic Mass: 182.1055277
• SMILES: c1(c([nH]nc1CC)CC)CC(=O)O
• Canonical SMILES: CCc1[nH]nc(c1CC(=O)O)CC
• InChI: InChI=1S/C9H14N2O2/c1-3-7-6(5-9(12)13)8(4-2)11-10-7/h3-5H2,1-2H3,(H,10,11)(H,12,13)
• InChIKey: LVANOEHYTRYLNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,5-diethyl-1H-pyrazol-4-yl)acetic acid
• IUPAC Traditional name: (3,5-diethyl-1H-pyrazol-4-yl)acetic acid
• Synonyms: 2-(3,5-diethyl-1H-pyrazol-4-yl)acetic acid

Database IDs

• MDL Number: MFCD17977233
• PubChem SID: 180667900
• PubChem CID: 50987854

CALCULATED PROPERTIES

• Acid pKa: 4.319935
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.1724244
• LogD (pH = 7.4): -1.5445877
• Log P: 1.1728792
• Molar Refractivity: 49.9451 cm^3
• Polarizability: 18.566727 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.009

Product Information

• Purity: 95%