2,7-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid

• ChemBase ID: 118698
• Molecular Formular: C15H13N3O2
• Molecular Mass: 267.28262
• Monoisotopic Mass: 267.10077667
• SMILES: c12n(nc(c1c1ccccc1)C)c(cc(n2)C(=O)O)C
• Canonical SMILES: Cc1nn2c(c1c1ccccc1)nc(cc2C)C(=O)O
• InChI: InChI=1S/C15H13N3O2/c1-9-8-12(15(19)20)16-14-13(10(2)17-18(9)14)11-6-4-3-5-7-11/h3-8H,1-2H3,(H,19,20)
• InChIKey: FAMCLLZNSYFZQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,7-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid
• IUPAC Traditional name: 2,7-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid
• Synonyms: 2,7-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid

Database IDs

• MDL Number: MFCD07636875
• PubChem SID: 162098515
• PubChem CID: 7061944

CALCULATED PROPERTIES

• Acid pKa: 3.3501086
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5174731
• LogD (pH = 7.4): -0.745617
• Log P: 2.476763
• Molar Refractivity: 85.5352 cm^3
• Polarizability: 29.196585 Å^3
• Polar Surface Area: 67.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.187
• Hydrophobicity(logP): 3.065

Product Information

• Purity: 95%; 95+%