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

• ChemBase ID: 122012
• Molecular Formular: C17H17N3O2
• Molecular Mass: 295.33578
• Monoisotopic Mass: 295.1320768
• SMILES: c12n(nc(c1c1ccccc1)C)c(cc(n2)C(=O)O)C(C)C
• Canonical SMILES: Cc1nn2c(c1c1ccccc1)nc(cc2C(C)C)C(=O)O
• InChI: InChI=1S/C17H17N3O2/c1-10(2)14-9-13(17(21)22)18-16-15(11(3)19-20(14)16)12-7-5-4-6-8-12/h4-10H,1-3H3,(H,21,22)
• InChIKey: ZZVCLUOELMYBFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162216365
• PubChem CID: 7061950

CALCULATED PROPERTIES

• Acid pKa: 3.345399
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4006355
• LogD (pH = 7.4): 0.14086822
• Log P: 3.3634791
• Molar Refractivity: 94.5308 cm^3
• Polarizability: 32.88157 Å^3
• Polar Surface Area: 67.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true