(2E)-3-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]prop-2-enoic acid

• ChemBase ID: 254291
• Molecular Formular: C11H8F3N3O2
• Molecular Mass: 271.1953296
• Monoisotopic Mass: 271.05686117
• SMILES: n12c(c(c(n2)C)/C=C/C(=O)O)nccc1C(F)(F)F
• Canonical SMILES: OC(=O)/C=C/c1c(C)nn2c1nccc2C(F)(F)F
• InChI: InChI=1S/C11H8F3N3O2/c1-6-7(2-3-9(18)19)10-15-5-4-8(11(12,13)14)17(10)16-6/h2-5H,1H3,(H,18,19)/b3-2+
• InChIKey: RLLMKHURPWYUDI-NSCUHMNNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]prop-2-enoic acid
• Synonyms: 3-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]acrylic acid

Database IDs

• MDL Number: MFCD09802127
• PubChem SID: 164310201
• PubChem CID: 17517627

CALCULATED PROPERTIES

• Acid pKa: 3.6246538
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.14254157
• LogD (pH = 7.4): -1.5950991
• Log P: 1.6099834
• Molar Refractivity: 71.2182 cm^3
• Polarizability: 21.408184 Å^3
• Polar Surface Area: 67.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.153

Product Information

• Purity: 95%