3-[4-(2-carboxyethyl)-3,5-dimethyl-1H-pyrazol-1-yl]propanoic acid

• ChemBase ID: 254074
• Molecular Formular: C11H16N2O4
• Molecular Mass: 240.25574
• Monoisotopic Mass: 240.111007
• SMILES: n1(nc(c(c1C)CCC(=O)O)C)CCC(=O)O
• Canonical SMILES: OC(=O)CCn1nc(c(c1C)CCC(=O)O)C
• InChI: InChI=1S/C11H16N2O4/c1-7-9(3-4-10(14)15)8(2)13(12-7)6-5-11(16)17/h3-6H2,1-2H3,(H,14,15)(H,16,17)
• InChIKey: SAZRWEUPTPCRPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(2-carboxyethyl)-3,5-dimethyl-1H-pyrazol-1-yl]propanoic acid
• IUPAC Traditional name: 3-[4-(2-carboxyethyl)-3,5-dimethylpyrazol-1-yl]propanoic acid
• Synonyms: 3-[1-(2-carboxyethyl)-3,5-dimethyl-1H-pyrazol-4-yl]propanoic acid

Database IDs

• MDL Number: MFCD09802060
• PubChem SID: 164309984
• PubChem CID: 25323871

CALCULATED PROPERTIES

• Acid pKa: 3.827922
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.3531227
• LogD (pH = 7.4): -5.6538787
• Log P: -0.030413317
• Molar Refractivity: 71.3952 cm^3
• Polarizability: 22.856554 Å^3
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.027

Product Information

• Purity: 95%