5-methyl-7-oxo-4H,7H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile

• ChemBase ID: 124207
• Molecular Formular: C8H6N4O
• Molecular Mass: 174.15944
• Monoisotopic Mass: 174.05416083
• SMILES: n12c(c(cn1)C#N)[nH]c(cc2=O)C
• Canonical SMILES: Cc1cc(=O)n2c([nH]1)c(cn2)C#N
• InChI: InChI=1S/C8H6N4O/c1-5-2-7(13)12-8(11-5)6(3-9)4-10-12/h2,4,11H,1H3
• InChIKey: VPHCXZSGPYIITA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162218560
• PubChem CID: 2819027

CALCULATED PROPERTIES

• Acid pKa: 11.077145
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.16373435
• LogD (pH = 7.4): 0.16364866
• Log P: 0.16373545
• Molar Refractivity: 48.3676 cm^3
• Polarizability: 16.611738 Å^3
• Polar Surface Area: 70.71 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true