1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-phenyl-1H-pyrazol-5-ol

• ChemBase ID: 15851
• Molecular Formular: C18H12BrN3OS
• Molecular Mass: 398.27638
• Monoisotopic Mass: 396.98844502
• SMILES: c1(c2ccccc2)cc(n(n1)c1scc(n1)c1ccc(cc1)Br)O
• Canonical SMILES: Brc1ccc(cc1)c1csc(n1)n1nc(cc1O)c1ccccc1
• InChI: InChI=1S/C18H12BrN3OS/c19-14-8-6-13(7-9-14)16-11-24-18(20-16)22-17(23)10-15(21-22)12-4-2-1-3-5-12/h1-11,23H
• InChIKey: WRAIEFCJFXCEOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-phenyl-1H-pyrazol-5-ol
• IUPAC Traditional name: 2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-5-phenylpyrazol-3-ol
• Synonyms: 1-[4-(4-Bromophenyl)-1,3-thiazol-2-yl]-3-phenyl-1H-pyrazol-5-ol

Database IDs

• MDL Number: MFCD06800356
• PubChem SID: 160979158
• PubChem CID: 2841624

CALCULATED PROPERTIES

• Acid pKa: 6.2311344
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.9500513
• LogD (pH = 7.4): 4.92049
• Log P: 6.022737
• Molar Refractivity: 97.4868 cm^3
• Polarizability: 39.679806 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false