7-methyl-3-phenyl-2-(propan-2-yl)pyrazolo[1,5-a]pyrimidine-5-carboxylic acid

• ChemBase ID: 124665
• Molecular Formular: C17H17N3O2
• Molecular Mass: 295.33578
• Monoisotopic Mass: 295.1320768
• SMILES: c12n(nc(c1c1ccccc1)C(C)C)c(cc(n2)C(=O)O)C
• Canonical SMILES: CC(c1nn2c(c1c1ccccc1)nc(cc2C)C(=O)O)C
• InChI: InChI=1S/C17H17N3O2/c1-10(2)15-14(12-7-5-4-6-8-12)16-18-13(17(21)22)9-11(3)20(16)19-15/h4-10H,1-3H3,(H,21,22)
• InChIKey: ZIBLNAHDINAPPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methyl-3-phenyl-2-(propan-2-yl)pyrazolo[1,5-a]pyrimidine-5-carboxylic acid
• IUPAC Traditional name: 2-isopropyl-7-methyl-3-phenylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid
• Synonyms: 2-isopropyl-7-methyl-3-phenylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid

Database IDs

• PubChem SID: 162219018
• PubChem CID: 51052051

CALCULATED PROPERTIES

• Acid pKa: 3.3412337
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7603292
• LogD (pH = 7.4): 0.4977369
• Log P: 3.7707253
• Molar Refractivity: 94.7366 cm^3
• Polarizability: 32.881954 Å^3
• Polar Surface Area: 67.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true