6-(2-hydroxyethyl)-5-methyl-7-oxo-4H,7H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile

• ChemBase ID: 124778
• Molecular Formular: C10H10N4O2
• Molecular Mass: 218.212
• Monoisotopic Mass: 218.08037558
• SMILES: n12c([nH]c(c(c1=O)CCO)C)c(cn2)C#N
• Canonical SMILES: Cc1c(CCO)c(=O)n2c([nH]1)c(cn2)C#N
• InChI: InChI=1S/C10H10N4O2/c1-6-8(2-3-15)10(16)14-9(13-6)7(4-11)5-12-14/h5,13,15H,2-3H2,1H3
• InChIKey: IYMPTPWYYALESH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2-hydroxyethyl)-5-methyl-7-oxo-4H,7H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
• IUPAC Traditional name: 6-(2-hydroxyethyl)-5-methyl-7-oxo-4H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
• Synonyms: 6-(2-hydroxyethyl)-5-methyl-7-oxo-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile

Database IDs

• PubChem SID: 162219131
• PubChem CID: 3829436

CALCULATED PROPERTIES

• Acid pKa: 10.939801
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.4328255
• LogD (pH = 7.4): -0.43294308
• Log P: -0.43282402
• Molar Refractivity: 59.2544 cm^3
• Polarizability: 20.936024 Å^3
• Polar Surface Area: 90.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true