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

• ChemBase ID: 37986
• Molecular Formular: C14H11N3O2
• Molecular Mass: 253.25604
• Monoisotopic Mass: 253.08512661
• SMILES: c12n(nc(c1)C(=O)O)c(cc(n2)c1ccccc1)C
• Canonical SMILES: OC(=O)c1nn2c(c1)nc(cc2C)c1ccccc1
• InChI: InChI=1S/C14H11N3O2/c1-9-7-11(10-5-3-2-4-6-10)15-13-8-12(14(18)19)16-17(9)13/h2-8H,1H3,(H,18,19)
• InChIKey: WSVXLVVUFWLVNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00981757
• PubChem SID: 161001293
• PubChem CID: 776256

CALCULATED PROPERTIES

• Acid pKa: 3.1338537
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.58949006
• LogD (pH = 7.4): -0.5273916
• Log P: 2.9290428
• Molar Refractivity: 80.5717 cm^3
• Polarizability: 27.435946 Å^3
• Polar Surface Area: 67.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false