3-{3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl}propanoic acid

• ChemBase ID: 252506
• Molecular Formular: C12H12N4O2
• Molecular Mass: 244.24928
• Monoisotopic Mass: 244.09602564
• SMILES: c12n(c(c(c(n1)C)CCC(=O)O)C)ncc2C#N
• Canonical SMILES: N#Cc1cnn2c1nc(C)c(c2C)CCC(=O)O
• InChI: InChI=1S/C12H12N4O2/c1-7-10(3-4-11(17)18)8(2)16-12(15-7)9(5-13)6-14-16/h6H,3-4H2,1-2H3,(H,17,18)
• InChIKey: AOFBMCIQKCEFFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl}propanoic acid
• IUPAC Traditional name: 3-{3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl}propanoic acid
• Synonyms: 3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoic acid

Database IDs

• MDL Number: MFCD08166736
• PubChem SID: 164308416
• PubChem CID: 16637310

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.2648376
• LogD (pH = 7.4): -2.5047376
• Log P: 0.92231727
• Molar Refractivity: 75.145 cm^3
• Polarizability: 23.85093 Å^3
• Polar Surface Area: 91.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 3.296948

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.002

Product Information

• Purity: 95%