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

• ChemBase ID: 123636
• Molecular Formular: C15H13N3O2
• Molecular Mass: 267.28262
• Monoisotopic Mass: 267.10077667
• SMILES: c12c(c(nn1c(cc(n2)C)C)C(=O)O)c1ccccc1
• Canonical SMILES: Cc1cc(C)n2c(n1)c(c1ccccc1)c(n2)C(=O)O
• InChI: InChI=1S/C15H13N3O2/c1-9-8-10(2)18-14(16-9)12(13(17-18)15(19)20)11-6-4-3-5-7-11/h3-8H,1-2H3,(H,19,20)
• InChIKey: ZOXYTRRMQXLSJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162217989
• PubChem CID: 4737222

CALCULATED PROPERTIES

• Acid pKa: 3.078067
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.28268883
• LogD (pH = 7.4): -0.79013646
• Log P: 2.6745627
• Molar Refractivity: 85.5352 cm^3
• Polarizability: 29.203207 Å^3
• Polar Surface Area: 67.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true