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

• ChemBase ID: 282372
• Molecular Formular: C11H18N2O2
• Molecular Mass: 210.27282
• Monoisotopic Mass: 210.13682783
• SMILES: n1n(c(c(c1CC)CCC(=O)O)CC)C
• Canonical SMILES: CCc1nn(c(c1CCC(=O)O)CC)C
• InChI: InChI=1S/C11H18N2O2/c1-4-9-8(6-7-11(14)15)10(5-2)13(3)12-9/h4-7H2,1-3H3,(H,14,15)
• InChIKey: VYFNTZRQUDRZMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD17977236
• PubChem SID: 180667903
• PubChem CID: 50987850

CALCULATED PROPERTIES

• Acid pKa: 4.512584
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.96792597
• LogD (pH = 7.4): -0.7942431
• Log P: 1.8432158
• Molar Refractivity: 69.7621 cm^3
• Polarizability: 22.155346 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.284

Product Information

• Purity: 95%