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

• ChemBase ID: 13955
• Molecular Formular: C9H9N3O2
• Molecular Mass: 191.18666
• Monoisotopic Mass: 191.06947654
• SMILES: c12n(ncc1C(=O)O)c(cc(n2)C)C
• Canonical SMILES: Cc1cc(C)n2c(n1)c(cn2)C(=O)O
• InChI: InChI=1S/C9H9N3O2/c1-5-3-6(2)12-8(11-5)7(4-10-12)9(13)14/h3-4H,1-2H3,(H,13,14)
• InChIKey: UWWGTDIBDPROEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid
• IUPAC Traditional name: 5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid
• Synonyms: 5,7-Dimethylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid; 5,7-Dimethylpyrazolo[5,4-a]pyrimidine-3-carboxylic acid

Database IDs

• CAS Number: 90349-23-8
• MDL Number: MFCD01051014
• PubChem SID: 160977262
• PubChem CID: 744038

CALCULATED PROPERTIES

• Acid pKa: 3.4695323
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3815004
• LogD (pH = 7.4): -2.7433734
• Log P: 0.641487
• Molar Refractivity: 60.771 cm^3
• Polarizability: 18.319994 Å^3
• Polar Surface Area: 67.49 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 176 - 178°C
• Partition Coefficient: 0.267
• Hydrophobicity(logP): 1.892

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%