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

• ChemBase ID: 33722
• Molecular Formular: C9H14N2O2
• Molecular Mass: 182.21966
• Monoisotopic Mass: 182.1055277
• SMILES: n1(nc(c(c1C)C)C)CCC(=O)O
• Canonical SMILES: OC(=O)CCn1nc(c(c1C)C)C
• InChI: InChI=1S/C9H14N2O2/c1-6-7(2)10-11(8(6)3)5-4-9(12)13/h4-5H2,1-3H3,(H,12,13)
• InChIKey: QYIVFNLMLRHHDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 890593-69-8
• MDL Number: MFCD06011102
• PubChem SID: 160997029
• PubChem CID: 1096386

CALCULATED PROPERTIES

• Acid pKa: 4.441417
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.21894766
• LogD (pH = 7.4): -1.9616299
• Log P: 0.69168776
• Molar Refractivity: 60.5278 cm^3
• Polarizability: 18.495443 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.711

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%