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

• ChemBase ID: 43986
• Molecular Formular: C9H5ClF3N3O
• Molecular Mass: 263.6037096
• Monoisotopic Mass: 263.00732414
• SMILES: c1cc(cnc1n1nc(cc1O)C(F)(F)F)Cl
• Canonical SMILES: Clc1ccc(nc1)n1nc(cc1O)C(F)(F)F
• InChI: InChI=1S/C9H5ClF3N3O/c10-5-1-2-7(14-4-5)16-8(17)3-6(15-16)9(11,12)13/h1-4,17H
• InChIKey: XNRNAJDRDSBXLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-chloropyridin-2-yl)-3-(trifluoromethyl)-1H-pyrazol-5-ol
• IUPAC Traditional name: 2-(5-chloropyridin-2-yl)-5-(trifluoromethyl)pyrazol-3-ol
• Synonyms: 1-(5-Chloro-2-pyridinyl)-3-(trifluoromethyl)-1H-pyrazol-5-ol

Database IDs

• MDL Number: MFCD11100238
• PubChem SID: 162048749
• PubChem CID: 18922561

CALCULATED PROPERTIES

• Acid pKa: 5.213415
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6449437
• LogD (pH = 7.4): 1.6285124
• Log P: 3.0893185
• Molar Refractivity: 54.217 cm^3
• Polarizability: 19.79722 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 60 - 62 °C; 60-62°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%