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

• ChemBase ID: 58523
• Molecular Formular: C9H14N2O2
• Molecular Mass: 182.21966
• Monoisotopic Mass: 182.1055277
• SMILES: n1(c(c(c(n1)C)C)C)C(C)C(=O)O
• Canonical SMILES: CC(n1nc(c(c1C)C)C)C(=O)O
• InChI: InChI=1S/C9H14N2O2/c1-5-6(2)10-11(7(5)3)8(4)9(12)13/h8H,1-4H3,(H,12,13)
• InChIKey: BKVPPWKQOYJYEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD14601785
• PubChem SID: 162063286
• PubChem CID: 46318342

CALCULATED PROPERTIES

• Acid pKa: 4.1674685
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.20319341
• LogD (pH = 7.4): -1.85503
• Log P: 0.89327985
• Molar Refractivity: 60.3223 cm^3
• Polarizability: 18.494846 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false