3-(4-phenoxyphenyl)-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 121092
• Molecular Formular: C16H12N2O3
• Molecular Mass: 280.27808
• Monoisotopic Mass: 280.08479225
• SMILES: c1(c(n[nH]c1)c1ccc(Oc2ccccc2)cc1)C(=O)O
• Canonical SMILES: OC(=O)c1c[nH]nc1c1ccc(cc1)Oc1ccccc1
• InChI: InChI=1S/C16H12N2O3/c19-16(20)14-10-17-18-15(14)11-6-8-13(9-7-11)21-12-4-2-1-3-5-12/h1-10H,(H,17,18)(H,19,20)
• InChIKey: AQHZPWDDTYWQTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162215445
• PubChem CID: 50889265

CALCULATED PROPERTIES

• Acid pKa: 3.3853285
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3509432
• LogD (pH = 7.4): 0.057804316
• Log P: 3.4683757
• Molar Refractivity: 78.0066 cm^3
• Polarizability: 30.743736 Å^3
• Polar Surface Area: 75.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true