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

• ChemBase ID: 282370
• Molecular Formular: C10H16N2O2
• Molecular Mass: 196.24624
• Monoisotopic Mass: 196.12117776
• SMILES: c1(c(n(nc1CC)C)CC)CC(=O)O
• Canonical SMILES: CCc1nn(c(c1CC(=O)O)CC)C
• InChI: InChI=1S/C10H16N2O2/c1-4-8-7(6-10(13)14)9(5-2)12(3)11-8/h4-6H2,1-3H3,(H,13,14)
• InChIKey: DPSWMHYHINOADQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD17977234
• PubChem SID: 180667901
• PubChem CID: 50987849

CALCULATED PROPERTIES

• Acid pKa: 4.365944
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.375443
• LogD (pH = 7.4): -1.3617976
• Log P: 1.3535222
• Molar Refractivity: 65.1611 cm^3
• Polarizability: 20.32073 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.025

Product Information

• Purity: 95%