4-[4-(pyrimidin-4-yl)-1H-pyrazol-1-yl]benzoic acid

• ChemBase ID: 12352
• Molecular Formular: C14H10N4O2
• Molecular Mass: 266.2548
• Monoisotopic Mass: 266.08037558
• SMILES: c1nn(cc1c1ncncc1)c1ccc(cc1)C(=O)O
• Canonical SMILES: OC(=O)c1ccc(cc1)n1ncc(c1)c1ccncn1
• InChI: InChI=1S/C14H10N4O2/c19-14(20)10-1-3-12(4-2-10)18-8-11(7-17-18)13-5-6-15-9-16-13/h1-9H,(H,19,20)
• InChIKey: ZENWSHQQUNJIGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(pyrimidin-4-yl)-1H-pyrazol-1-yl]benzoic acid
• IUPAC Traditional name: 4-[4-(pyrimidin-4-yl)pyrazol-1-yl]benzoic acid
• Synonyms: 4-(4-Pyrimidin-4-yl-1H-pyrazol-1-yl)benzoic acid

Database IDs

• CAS Number: 849924-98-7
• MDL Number: MFCD02579383
• PubChem SID: 160975659
• PubChem CID: 2761141

CALCULATED PROPERTIES

• Acid pKa: 4.592328
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.868524
• LogD (pH = 7.4): -0.9070151
• Log P: 1.8262125
• Molar Refractivity: 73.1044 cm^3
• Polarizability: 28.896723 Å^3
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 365-368°C(dec); 365-368(dec.)°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false