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

• ChemBase ID: 250512
• Molecular Formular: C12H20N2O2
• Molecular Mass: 224.2994
• Monoisotopic Mass: 224.15247789
• SMILES: n1(nc(c(c1C)CCC(=O)O)C)CC(C)C
• Canonical SMILES: OC(=O)CCc1c(C)nn(c1C)CC(C)C
• InChI: InChI=1S/C12H20N2O2/c1-8(2)7-14-10(4)11(9(3)13-14)5-6-12(15)16/h8H,5-7H2,1-4H3,(H,15,16)
• InChIKey: OERBTSVZNYTLRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07348591
• PubChem SID: 164306422
• PubChem CID: 7131174

CALCULATED PROPERTIES

• Acid pKa: 4.593242
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0591363
• LogD (pH = 7.4): -0.70926434
• Log P: 1.8667725
• Molar Refractivity: 74.3554 cm^3
• Polarizability: 23.9913 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 83 - 85°C
• Hydrophobicity(logP): 1.683

Product Information

• Purity: 95%