3-(4-cyclohexylphenyl)-1-methyl-1H-pyrazole-5-carboxylic acid

• ChemBase ID: 114081
• Molecular Formular: C17H20N2O2
• Molecular Mass: 284.3529
• Monoisotopic Mass: 284.15247789
• SMILES: c1(n(nc(c1)c1ccc(cc1)C1CCCCC1)C)C(=O)O
• Canonical SMILES: OC(=O)c1cc(nn1C)c1ccc(cc1)C1CCCCC1
• InChI: InChI=1S/C17H20N2O2/c1-19-16(17(20)21)11-15(18-19)14-9-7-13(8-10-14)12-5-3-2-4-6-12/h7-12H,2-6H2,1H3,(H,20,21)
• InChIKey: PXBJIFXIBAKFEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-cyclohexylphenyl)-1-methyl-1H-pyrazole-5-carboxylic acid
• IUPAC Traditional name: 5-(4-cyclohexylphenyl)-2-methylpyrazole-3-carboxylic acid
• Synonyms: 3-(4-cyclohexylphenyl)-1-methyl-1{H}-pyrazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD16652633
• PubChem SID: 162099607
• PubChem CID: 33675901

CALCULATED PROPERTIES

• Acid pKa: 3.2777114
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9171357
• LogD (pH = 7.4): 0.69483167
• Log P: 4.1267548
• Molar Refractivity: 93.0509 cm^3
• Polarizability: 32.42604 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.454

Product Information

• Purity: 95+%