7-amino-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidine-6-carboxylic acid

• ChemBase ID: 28104
• Molecular Formular: C14H12N4O2
• Molecular Mass: 268.27068
• Monoisotopic Mass: 268.09602564
• SMILES: n12c(c(c(n2)C)c2ccccc2)ncc(c1N)C(=O)O
• Canonical SMILES: Cc1nn2c(c1c1ccccc1)ncc(c2N)C(=O)O
• InChI: InChI=1S/C14H12N4O2/c1-8-11(9-5-3-2-4-6-9)13-16-7-10(14(19)20)12(15)18(13)17-8/h2-7H,15H2,1H3,(H,19,20)
• InChIKey: IIPMLIDJRAYXTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-amino-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidine-6-carboxylic acid
• IUPAC Traditional name: 7-amino-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidine-6-carboxylic acid
• Synonyms: 7-Amino-2-methyl-3-phenylpyrazolo-[1,5-a]pyrimidine-6-carboxylic acid

Database IDs

• MDL Number: MFCD09971986
• PubChem SID: 160991411
• PubChem CID: 28307618

CALCULATED PROPERTIES

• Acid pKa: 4.324316
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.7751887
• LogD (pH = 7.4): -0.9622475
• Log P: 1.9995161
• Molar Refractivity: 84.7112 cm^3
• Polarizability: 28.565014 Å^3
• Polar Surface Area: 93.51 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false