3-(4-chlorophenyl)-2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carboxylic acid

• ChemBase ID: 115089
• Molecular Formular: C15H12ClN3O2
• Molecular Mass: 301.72768
• Monoisotopic Mass: 301.06180432
• SMILES: n12c(c(c(n1)C)c1ccc(cc1)Cl)ncc(c2C)C(=O)O
• Canonical SMILES: Clc1ccc(cc1)c1c(C)nn2c1ncc(c2C)C(=O)O
• InChI: InChI=1S/C15H12ClN3O2/c1-8-13(10-3-5-11(16)6-4-10)14-17-7-12(15(20)21)9(2)19(14)18-8/h3-7H,1-2H3,(H,20,21)
• InChIKey: BWGMKVMPUOOXNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chlorophenyl)-2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carboxylic acid
• IUPAC Traditional name: 3-(4-chlorophenyl)-2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carboxylic acid
• Synonyms: 3-(4-chlorophenyl)-2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carboxylic acid

Database IDs

• MDL Number: MFCD11656480
• PubChem SID: 162099993
• PubChem CID: 45496385

CALCULATED PROPERTIES

• Acid pKa: 3.4858103
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.87022316
• LogD (pH = 7.4): -0.49192742
• Log P: 2.7185783
• Molar Refractivity: 90.712 cm^3
• Polarizability: 31.064823 Å^3
• Polar Surface Area: 67.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.962

Product Information

• Purity: 95+%