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

• ChemBase ID: 123635
• Molecular Formular: C15H12ClN3O2
• Molecular Mass: 301.72768
• Monoisotopic Mass: 301.06180432
• SMILES: c12n(nc(c1c1ccc(cc1)Cl)C)c(cc(n2)C(=O)O)C
• Canonical SMILES: Clc1ccc(cc1)c1c(C)nn2c1nc(cc2C)C(=O)O
• InChI: InChI=1S/C15H12ClN3O2/c1-8-7-12(15(20)21)17-14-13(9(2)18-19(8)14)10-3-5-11(16)6-4-10/h3-7H,1-2H3,(H,20,21)
• InChIKey: XDILDFJBSLZKDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162217988
• PubChem CID: 45495132

CALCULATED PROPERTIES

• Acid pKa: 3.350643
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.121521
• LogD (pH = 7.4): -0.14157072
• Log P: 3.0804558
• Molar Refractivity: 90.34 cm^3
• Polarizability: 31.070337 Å^3
• Polar Surface Area: 67.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true