7-phenylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid

• ChemBase ID: 30563
• Molecular Formular: C13H9N3O2
• Molecular Mass: 239.22946
• Monoisotopic Mass: 239.06947654
• SMILES: n12c(c(cn1)C(=O)O)nccc2c1ccccc1
• Canonical SMILES: OC(=O)c1cnn2c1nccc2c1ccccc1
• InChI: InChI=1S/C13H9N3O2/c17-13(18)10-8-15-16-11(6-7-14-12(10)16)9-4-2-1-3-5-9/h1-8H,(H,17,18)
• InChIKey: QHXFPNPRUFSDOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-phenylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid
• IUPAC Traditional name: 7-phenylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid
• Synonyms: 7-phenylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid; 7-Phenyl-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD03407413
• PubChem SID: 160993870
• PubChem CID: 6487614

CALCULATED PROPERTIES

• Acid pKa: 3.467372
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.14662755
• LogD (pH = 7.4): -1.5074991
• Log P: 1.877782
• Molar Refractivity: 76.0435 cm^3
• Polarizability: 25.66528 Å^3
• Polar Surface Area: 67.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 228 - 230°C
• Hydrophobicity(logP): 2.992

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%