2,7-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidine-6-carboxylic acid

• ChemBase ID: 114943
• Molecular Formular: C15H13N3O2
• Molecular Mass: 267.28262
• Monoisotopic Mass: 267.10077667
• SMILES: n12c(c(c(n1)C)c1ccccc1)ncc(c2C)C(=O)O
• Canonical SMILES: Cc1nn2c(c1c1ccccc1)ncc(c2C)C(=O)O
• InChI: InChI=1S/C15H13N3O2/c1-9-13(11-6-4-3-5-7-11)14-16-8-12(15(19)20)10(2)18(14)17-9/h3-8H,1-2H3,(H,19,20)
• InChIKey: BBSUDQRGSXZPSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,7-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidine-6-carboxylic acid
• IUPAC Traditional name: 2,7-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidine-6-carboxylic acid
• Synonyms: 2,7-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidine-6-carboxylic acid

Database IDs

• MDL Number: MFCD09439078
• PubChem SID: 162101103
• PubChem CID: 811796

CALCULATED PROPERTIES

• Acid pKa: 3.4858103
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.26617968
• LogD (pH = 7.4): -1.0959717
• Log P: 2.1145358
• Molar Refractivity: 85.9072 cm^3
• Polarizability: 29.190958 Å^3
• Polar Surface Area: 67.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.37

Product Information

• Purity: 95+%