7-amino-2-methyl-3-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid

• ChemBase ID: 40868
• Molecular Formular: C15H11F3N4O2
• Molecular Mass: 336.2686496
• Monoisotopic Mass: 336.08341027
• SMILES: n12c(c(c(n2)C)c2cc(ccc2)C(F)(F)F)ncc(c1N)C(=O)O
• Canonical SMILES: Cc1nn2c(c1c1cccc(c1)C(F)(F)F)ncc(c2N)C(=O)O
• InChI: InChI=1S/C15H11F3N4O2/c1-7-11(8-3-2-4-9(5-8)15(16,17)18)13-20-6-10(14(23)24)12(19)22(13)21-7/h2-6H,19H2,1H3,(H,23,24)
• InChIKey: VFCQYZIFTWAWJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-amino-2-methyl-3-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid
• IUPAC Traditional name: 7-amino-2-methyl-3-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid
• Synonyms: 7-Amino-2-methyl-3-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid; 7-Amino-2-methyl-3-[3-(trifluoromethyl)phenyl]-pyrazolo[1,5-a]pyrimidine-6-carboxylic acid

Database IDs

• MDL Number: MFCD03791193
• PubChem SID: 162045631
• PubChem CID: 2783019

CALCULATED PROPERTIES

• Log P: 2.8773646
• Molar Refractivity: 90.6849 cm^3
• Polarizability: 29.708534 Å^3
• Polar Surface Area: 93.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 4.3240643
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.6530445
• LogD (pH = 7.4): -0.08440507

PROPERTIES

Physical Property

• Melting Point: 224 - 226 °C; 224-226°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%