3-(2,4-dimethylphenyl)-1H-pyrazole-5-carboxylic acid

• ChemBase ID: 118688
• Molecular Formular: C12H12N2O2
• Molecular Mass: 216.23588
• Monoisotopic Mass: 216.08987763
• SMILES: c1(cc(n[nH]1)c1c(cc(cc1)C)C)C(=O)O
• Canonical SMILES: Cc1ccc(c(c1)C)c1n[nH]c(c1)C(=O)O
• InChI: InChI=1S/C12H12N2O2/c1-7-3-4-9(8(2)5-7)10-6-11(12(15)16)14-13-10/h3-6H,1-2H3,(H,13,14)(H,15,16)
• InChIKey: XSEUPOAEAAAQGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,4-dimethylphenyl)-1H-pyrazole-5-carboxylic acid
• IUPAC Traditional name: 5-(2,4-dimethylphenyl)-2H-pyrazole-3-carboxylic acid
• Synonyms: 3-(2,4-Dimethylphenyl)-1H-pyrazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD06740809
• PubChem SID: 162098650
• PubChem CID: 4274816

CALCULATED PROPERTIES

• Acid pKa: 3.4913375
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.91000396
• LogD (pH = 7.4): -0.46434027
• Log P: 2.9149323
• Molar Refractivity: 61.7257 cm^3
• Polarizability: 23.94452 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.729

Product Information

• Purity: 95+%