7-hydroxy-2-methyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile

• ChemBase ID: 50704
• Molecular Formular: C9H5F3N4O
• Molecular Mass: 242.1574096
• Monoisotopic Mass: 242.04154546
• SMILES: c12n(nc(c1C#N)C)c(cc(n2)C(F)(F)F)O
• Canonical SMILES: N#Cc1c(C)nn2c1nc(cc2O)C(F)(F)F
• InChI: InChI=1S/C9H5F3N4O/c1-4-5(3-13)8-14-6(9(10,11)12)2-7(17)16(8)15-4/h2,17H,1H3
• InChIKey: BSEBSIUNQJGBIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-hydroxy-2-methyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile
• IUPAC Traditional name: 7-hydroxy-2-methyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile
• Synonyms: 7-hydroxy-2-methyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile; 7-Hydroxy-2-methyl-5-(trifluoromethyl)pyrazolo-[1,5-a]pyrimidine-3-carbonitrile

Database IDs

• MDL Number: MFCD14581631
• PubChem SID: 162055467
• PubChem CID: 45588051

CALCULATED PROPERTIES

• Acid pKa: 6.2160473
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6149104
• LogD (pH = 7.4): 0.58029747
• Log P: 1.6898634
• Molar Refractivity: 60.9226 cm^3
• Polarizability: 18.073069 Å^3
• Polar Surface Area: 74.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 302 - 304 °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%