7-tert-butyl-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid

• ChemBase ID: 122011
• Molecular Formular: C18H19N3O2
• Molecular Mass: 309.36236
• Monoisotopic Mass: 309.14772686
• SMILES: c12n(nc(c1c1ccccc1)C)c(cc(n2)C(=O)O)C(C)(C)C
• Canonical SMILES: Cc1nn2c(c1c1ccccc1)nc(cc2C(C)(C)C)C(=O)O
• InChI: InChI=1S/C18H19N3O2/c1-11-15(12-8-6-5-7-9-12)16-19-13(17(22)23)10-14(18(2,3)4)21(16)20-11/h5-10H,1-4H3,(H,22,23)
• InChIKey: YXFLGSIULFLCCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-tert-butyl-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid
• IUPAC Traditional name: 7-tert-butyl-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid
• Synonyms: 7-(tert-butyl)-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid; 7-tert-butyl-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid

Database IDs

• MDL Number: MFCD07636876
• PubChem SID: 162216364
• PubChem CID: 7061948

CALCULATED PROPERTIES

• Acid pKa: 3.342574
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.77648
• LogD (pH = 7.4): 0.5183686
• Log P: 3.741399
• Molar Refractivity: 98.9289 cm^3
• Polarizability: 34.724655 Å^3
• Polar Surface Area: 67.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.392

Product Information

• Purity: 95%