3-cyano-2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carboxylic acid

• ChemBase ID: 50997
• Molecular Formular: C10H8N4O2
• Molecular Mass: 216.19612
• Monoisotopic Mass: 216.06472552
• SMILES: n12c(c(c(n1)C)C#N)ncc(c2C)C(=O)O
• Canonical SMILES: N#Cc1c(C)nn2c1ncc(c2C)C(=O)O
• InChI: InChI=1S/C10H8N4O2/c1-5-7(3-11)9-12-4-8(10(15)16)6(2)14(9)13-5/h4H,1-2H3,(H,15,16)
• InChIKey: SXUMHGDDWYNOLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyano-2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carboxylic acid
• IUPAC Traditional name: 3-cyano-2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carboxylic acid
• Synonyms: 3-Cyano-2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carboxylic acid

Database IDs

• MDL Number: MFCD14584818
• PubChem SID: 162055760
• PubChem CID: 50853178

CALCULATED PROPERTIES

• Acid pKa: 3.4561317
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.5413698
• LogD (pH = 7.4): -2.8919168
• Log P: 0.3629564
• Molar Refractivity: 66.4926 cm^3
• Polarizability: 20.181189 Å^3
• Polar Surface Area: 91.28 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 295 (dec) °C; 295°C(dec)

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%