3-[1-(4-chlorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]propanoic acid

• ChemBase ID: 124329
• Molecular Formular: C14H15ClN2O2
• Molecular Mass: 278.7341
• Monoisotopic Mass: 278.08220541
• SMILES: n1(nc(c(c1C)CCC(=O)O)C)c1ccc(cc1)Cl
• Canonical SMILES: OC(=O)CCc1c(C)nn(c1C)c1ccc(cc1)Cl
• InChI: InChI=1S/C14H15ClN2O2/c1-9-13(7-8-14(18)19)10(2)17(16-9)12-5-3-11(15)4-6-12/h3-6H,7-8H2,1-2H3,(H,18,19)
• InChIKey: FZFKIHAGUQGIKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(4-chlorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]propanoic acid
• IUPAC Traditional name: 3-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]propanoic acid
• Synonyms: 3-(1-(4-chlorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl)propanoic acid

Database IDs

• PubChem SID: 162218682
• PubChem CID: 16796125

CALCULATED PROPERTIES

• Acid pKa: 4.262781
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7765324
• LogD (pH = 7.4): 0.058134485
• Log P: 2.8283484
• Molar Refractivity: 74.8743 cm^3
• Polarizability: 28.82726 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true