3-(2-chlorophenyl)-2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carboxylic acid

• ChemBase ID: 115094
• Molecular Formular: C15H12ClN3O2
• Molecular Mass: 301.72768
• Monoisotopic Mass: 301.06180432
• SMILES: c12n(nc(c1c1c(Cl)cccc1)C)c(c(cn2)C(=O)O)C
• Canonical SMILES: Cc1nn2c(c1c1ccccc1Cl)ncc(c2C)C(=O)O
• InChI: InChI=1S/C15H12ClN3O2/c1-8-13(10-5-3-4-6-12(10)16)14-17-7-11(15(20)21)9(2)19(14)18-8/h3-7H,1-2H3,(H,20,21)
• InChIKey: ANFPOPBYINFSJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-chlorophenyl)-2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carboxylic acid
• IUPAC Traditional name: 3-(2-chlorophenyl)-2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carboxylic acid
• Synonyms: 3-(2-chlorophenyl)-2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carboxylic acid

Database IDs

• MDL Number: MFCD16652860
• PubChem SID: 162100260
• PubChem CID: 45496390

CALCULATED PROPERTIES

• Acid pKa: 3.4851627
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.870134
• LogD (pH = 7.4): -0.49195525
• Log P: 2.7199636
• Molar Refractivity: 90.712 cm^3
• Polarizability: 31.077196 Å^3
• Polar Surface Area: 67.49 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.96

Product Information

• Purity: 95+%