2-[1-(3-chloro-4-methylphenyl)-3,5-dimethyl-1H-pyrazol-4-yl]acetic acid

• ChemBase ID: 257894
• Molecular Formular: C14H15ClN2O2
• Molecular Mass: 278.7341
• Monoisotopic Mass: 278.08220541
• SMILES: n1(nc(c(c1C)CC(=O)O)C)c1cc(c(cc1)C)Cl
• Canonical SMILES: OC(=O)Cc1c(C)nn(c1C)c1ccc(c(c1)Cl)C
• InChI: InChI=1S/C14H15ClN2O2/c1-8-4-5-11(6-13(8)15)17-10(3)12(7-14(18)19)9(2)16-17/h4-6H,7H2,1-3H3,(H,18,19)
• InChIKey: BGPVEEYVOYVYOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(3-chloro-4-methylphenyl)-3,5-dimethyl-1H-pyrazol-4-yl]acetic acid
• IUPAC Traditional name: [1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]acetic acid
• Synonyms: [1-(3-chloro-4-methylphenyl)-3,5-dimethyl-1H-pyrazol-4-yl]acetic acid

Database IDs

• MDL Number: MFCD09044278
• PubChem SID: 164313804
• PubChem CID: 16771968

CALCULATED PROPERTIES

• Acid pKa: 4.0436277
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6242645
• LogD (pH = 7.4): -0.019662332
• Log P: 2.8707008
• Molar Refractivity: 75.3145 cm^3
• Polarizability: 28.760492 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 146 - 148°C
• Hydrophobicity(logP): 3.314

Product Information

• Purity: 95%