3-(5-phenyl-1H-pyrazol-1-yl)benzoic acid

• ChemBase ID: 263726
• Molecular Formular: C16H12N2O2
• Molecular Mass: 264.27868
• Monoisotopic Mass: 264.08987763
• SMILES: n1(c(ccn1)c1ccccc1)c1cc(C(=O)O)ccc1
• Canonical SMILES: OC(=O)c1cccc(c1)n1nccc1c1ccccc1
• InChI: InChI=1S/C16H12N2O2/c19-16(20)13-7-4-8-14(11-13)18-15(9-10-17-18)12-5-2-1-3-6-12/h1-11H,(H,19,20)
• InChIKey: ARKQQGPFJSPSCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-phenyl-1H-pyrazol-1-yl)benzoic acid
• IUPAC Traditional name: 3-(5-phenylpyrazol-1-yl)benzoic acid
• Synonyms: 3-(5-phenyl-1H-pyrazol-1-yl)benzoic acid

Database IDs

• MDL Number: MFCD09045564
• PubChem SID: 164319636
• PubChem CID: 16773226

CALCULATED PROPERTIES

• Acid pKa: 3.9383254
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7130498
• LogD (pH = 7.4): 0.0893911
• Log P: 3.2838738
• Molar Refractivity: 76.6896 cm^3
• Polarizability: 30.70644 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.278

Product Information

• Purity: 95%