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

• ChemBase ID: 283523
• Molecular Formular: C13H9N3O2
• Molecular Mass: 239.22946
• Monoisotopic Mass: 239.06947654
• SMILES: c1(n2c(nc(c1)c1ccccc1)ccn2)C(=O)O
• Canonical SMILES: OC(=O)c1cc(nc2n1ncc2)c1ccccc1
• InChI: InChI=1S/C13H9N3O2/c17-13(18)11-8-10(9-4-2-1-3-5-9)15-12-6-7-14-16(11)12/h1-8H,(H,17,18)
• InChIKey: DMRXYZWKKFOYSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09471006
• PubChem SID: 180669054
• PubChem CID: 25248734

CALCULATED PROPERTIES

• Acid pKa: 3.3821356
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.15608294
• LogD (pH = 7.4): -1.1444671
• Log P: 2.2636323
• Molar Refractivity: 75.6715 cm^3
• Polarizability: 25.671915 Å^3
• Polar Surface Area: 67.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.628

Product Information

• Purity: 95%