4-methoxy-2-(1-phenyl-1H-pyrazole-4-carbonyl)phenol

• ChemBase ID: 231490
• Molecular Formular: C17H14N2O3
• Molecular Mass: 294.30466
• Monoisotopic Mass: 294.10044232
• SMILES: c1(C(=O)c2c(ccc(c2)OC)O)cn(nc1)c1ccccc1
• Canonical SMILES: COc1ccc(c(c1)C(=O)c1cnn(c1)c1ccccc1)O
• InChI: InChI=1S/C17H14N2O3/c1-22-14-7-8-16(20)15(9-14)17(21)12-10-18-19(11-12)13-5-3-2-4-6-13/h2-11,20H,1H3
• InChIKey: NYCPIJIUSJOOEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-2-(1-phenyl-1H-pyrazole-4-carbonyl)phenol
• IUPAC Traditional name: 4-methoxy-2-(1-phenylpyrazole-4-carbonyl)phenol
• Synonyms: (2-Hydroxy-5-methoxy-phenyl)-(1-phenyl-1H-pyrazol-4-yl)-methanone

Database IDs

• CAS Number: 68430-94-4
• MDL Number: MFCD03973158
• PubChem SID: 164287400
• PubChem CID: 2414358

CALCULATED PROPERTIES

• Acid pKa: 8.531966
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.7067733
• LogD (pH = 7.4): 3.676476
• Log P: 3.7071807
• Molar Refractivity: 83.4393 cm^3
• Polarizability: 32.179962 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.796

Product Information

• Purity: 95%