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

• ChemBase ID: 35289
• Molecular Formular: C9H14N2O2
• Molecular Mass: 182.21966
• Monoisotopic Mass: 182.1055277
• SMILES: n1n(c(c(c1C)CCC(=O)O)C)C
• Canonical SMILES: OC(=O)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C9H14N2O2/c1-6-8(4-5-9(12)13)7(2)11(3)10-6/h4-5H2,1-3H3,(H,12,13)
• InChIKey: NZVSMLAWSLCRFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04970957
• PubChem SID: 160998596
• PubChem CID: 3157816

CALCULATED PROPERTIES

• LogD (pH = 5.5): -0.406831
• LogD (pH = 7.4): -2.1412737
• Log P: 0.53478783
• Molar Refractivity: 60.6112 cm^3
• Polarizability: 18.491348 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 4.4002256
• H Acceptors: 3
• H Donor: 1

PROPERTIES

Physical Property

• Melting Point: 137 - 139°C
• Hydrophobicity(logP): 0.226

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%