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

• ChemBase ID: 123693
• Molecular Formular: C13H13ClN2O2
• Molecular Mass: 264.70752
• Monoisotopic Mass: 264.06655535
• SMILES: n1(nc(c(c1C)CC(=O)O)C)c1ccc(cc1)Cl
• Canonical SMILES: OC(=O)Cc1c(C)nn(c1C)c1ccc(cc1)Cl
• InChI: InChI=1S/C13H13ClN2O2/c1-8-12(7-13(17)18)9(2)16(15-8)11-5-3-10(14)4-6-11/h3-6H,7H2,1-2H3,(H,17,18)
• InChIKey: QWSDNLVYBMNSEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09046049
• PubChem SID: 162218046
• PubChem CID: 16773687

CALCULATED PROPERTIES

• Acid pKa: 4.099261
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1687814
• LogD (pH = 7.4): -0.4977163
• Log P: 2.3631265
• Molar Refractivity: 70.2733 cm^3
• Polarizability: 26.990162 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 178 - 180°C
• Hydrophobicity(logP): 2.815

Product Information

• Purity: 95%