3-(1-methyl-3-phenyl-1H-pyrazol-4-yl)propanoic acid

• ChemBase ID: 60566
• Molecular Formular: C13H14N2O2
• Molecular Mass: 230.26246
• Monoisotopic Mass: 230.1055277
• SMILES: n1(cc(c(n1)c1ccccc1)CCC(=O)O)C
• Canonical SMILES: OC(=O)CCc1cn(nc1c1ccccc1)C
• InChI: InChI=1S/C13H14N2O2/c1-15-9-11(7-8-12(16)17)13(14-15)10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,16,17)
• InChIKey: RBSKVRYMLUILNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-methyl-3-phenyl-1H-pyrazol-4-yl)propanoic acid
• IUPAC Traditional name: 3-(1-methyl-3-phenylpyrazol-4-yl)propanoic acid
• Synonyms: 3-(1-Methyl-3-phenyl-1H-pyrazol-4-yl)-propanoic acid

Database IDs

• MDL Number: MFCD11558256
• PubChem SID: 162026307
• PubChem CID: 33782583

CALCULATED PROPERTIES

• Acid pKa: 4.5400352
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5110773
• LogD (pH = 7.4): -0.26101002
• Log P: 2.5164986
• Molar Refractivity: 75.6342 cm^3
• Polarizability: 25.8778 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false