2-(trimethyl-1H-pyrazol-4-yl)propanoic acid

• ChemBase ID: 265792
• Molecular Formular: C9H14N2O2
• Molecular Mass: 182.21966
• Monoisotopic Mass: 182.1055277
• SMILES: c1(c(nn(c1C)C)C)C(C(=O)O)C
• Canonical SMILES: OC(=O)C(c1c(C)nn(c1C)C)C
• InChI: InChI=1S/C9H14N2O2/c1-5(9(12)13)8-6(2)10-11(4)7(8)3/h5H,1-4H3,(H,12,13)
• InChIKey: UBOCNRCAXLMAIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(trimethyl-1H-pyrazol-4-yl)propanoic acid
• IUPAC Traditional name: 2-(trimethylpyrazol-4-yl)propanoic acid
• Synonyms: 2-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanoic acid

Database IDs

• MDL Number: MFCD08700816
• PubChem SID: 164321702
• PubChem CID: 23005838

CALCULATED PROPERTIES

• Acid pKa: 4.281386
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.431107
• LogD (pH = 7.4): -2.1349132
• Log P: 0.5938546
• Molar Refractivity: 60.5847 cm^3
• Polarizability: 18.489902 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 121°C
• Hydrophobicity(logP): 0.276

Product Information

• Purity: 95%