1-(2-chlorophenyl)-3-(3-methylphenyl)-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 236537
• Molecular Formular: C17H13ClN2O2
• Molecular Mass: 312.75032
• Monoisotopic Mass: 312.06655535
• SMILES: c1(c(nn(c1)c1c(Cl)cccc1)c1cc(ccc1)C)C(=O)O
• Canonical SMILES: Cc1cccc(c1)c1nn(cc1C(=O)O)c1ccccc1Cl
• InChI: InChI=1S/C17H13ClN2O2/c1-11-5-4-6-12(9-11)16-13(17(21)22)10-20(19-16)15-8-3-2-7-14(15)18/h2-10H,1H3,(H,21,22)
• InChIKey: RPVPRXSRLYNONQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chlorophenyl)-3-(3-methylphenyl)-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 1-(2-chlorophenyl)-3-(3-methylphenyl)pyrazole-4-carboxylic acid
• Synonyms: 1-(2-chlorophenyl)-3-(3-methylphenyl)-1H-pyrazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD06358065
• PubChem SID: 164292447
• PubChem CID: 2513530

CALCULATED PROPERTIES

• Acid pKa: 3.3608215
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.738176
• LogD (pH = 7.4): 1.4537138
• Log P: 4.867189
• Molar Refractivity: 86.2861 cm^3
• Polarizability: 34.330353 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.796

Product Information

• Purity: 95%