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

• ChemBase ID: 114065
• Molecular Formular: C16H18N2O2
• Molecular Mass: 270.32632
• Monoisotopic Mass: 270.13682783
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)C1CCCCC1)C(=O)O
• Canonical SMILES: OC(=O)c1[nH]nc(c1)c1ccc(cc1)C1CCCCC1
• InChI: InChI=1S/C16H18N2O2/c19-16(20)15-10-14(17-18-15)13-8-6-12(7-9-13)11-4-2-1-3-5-11/h6-11H,1-5H2,(H,17,18)(H,19,20)
• InChIKey: VWQGKXCGAQZNHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16652625
• PubChem SID: 162099383
• PubChem CID: 5039551

CALCULATED PROPERTIES

• Acid pKa: 3.491217
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9981911
• LogD (pH = 7.4): 0.6238264
• Log P: 4.003079
• Molar Refractivity: 77.8349 cm^3
• Polarizability: 30.663786 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 4.073

Product Information

• Purity: 95+%