1-(1,3-benzothiazol-2-yl)-3-(trifluoromethyl)-1H-pyrazol-5-ol

• ChemBase ID: 33920
• Molecular Formular: C11H6F3N3OS
• Molecular Mass: 285.2450496
• Monoisotopic Mass: 285.01836749
• SMILES: n1(c2nc3c(s2)cccc3)nc(cc1O)C(F)(F)F
• Canonical SMILES: Oc1cc(nn1c1nc2c(s1)cccc2)C(F)(F)F
• InChI: InChI=1S/C11H6F3N3OS/c12-11(13,14)8-5-9(18)17(16-8)10-15-6-3-1-2-4-7(6)19-10/h1-5,18H
• InChIKey: KSTKYFGYUFHICC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1,3-benzothiazol-2-yl)-3-(trifluoromethyl)-1H-pyrazol-5-ol
• IUPAC Traditional name: 2-(1,3-benzothiazol-2-yl)-5-(trifluoromethyl)pyrazol-3-ol
• Synonyms: 1-(1,3-Benzothiazol-2-yl)-3-(trifluoromethyl)-1H-pyrazol-5-ol

Database IDs

• MDL Number: MFCD01451976
• PubChem SID: 160997227
• PubChem CID: 668035

CALCULATED PROPERTIES

• Acid pKa: 5.816802
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.765756
• LogD (pH = 7.4): 2.5637422
• Log P: 3.9329648
• Molar Refractivity: 61.7996 cm^3
• Polarizability: 23.855837 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false