3-[1-methyl-3-(4-methylphenyl)-1H-pyrazol-4-yl]propanoic acid

• ChemBase ID: 60565
• Molecular Formular: C14H16N2O2
• Molecular Mass: 244.28904
• Monoisotopic Mass: 244.12117776
• SMILES: n1(cc(c(n1)c1ccc(cc1)C)CCC(=O)O)C
• Canonical SMILES: OC(=O)CCc1cn(nc1c1ccc(cc1)C)C
• InChI: InChI=1S/C14H16N2O2/c1-10-3-5-11(6-4-10)14-12(7-8-13(17)18)9-16(2)15-14/h3-6,9H,7-8H2,1-2H3,(H,17,18)
• InChIKey: HSYHZUSOUBTRRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-methyl-3-(4-methylphenyl)-1H-pyrazol-4-yl]propanoic acid
• IUPAC Traditional name: 3-[1-methyl-3-(4-methylphenyl)pyrazol-4-yl]propanoic acid
• Synonyms: 3-[1-Methyl-3-(4-methylphenyl)-1H-pyrazol-4-yl]-propanoic acid

Database IDs

• MDL Number: MFCD11900103
• PubChem SID: 162026306
• PubChem CID: 39096123

CALCULATED PROPERTIES

• Acid pKa: 4.416575
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9115967
• LogD (pH = 7.4): 0.15318446
• Log P: 3.0299199
• Molar Refractivity: 80.6754 cm^3
• Polarizability: 27.641981 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