5-(chloromethyl)-7-oxo-4H,7H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile

• ChemBase ID: 124208
• Molecular Formular: C8H5ClN4O
• Molecular Mass: 208.6045
• Monoisotopic Mass: 208.01518848
• SMILES: n12c(c(cn1)C#N)[nH]c(cc2=O)CCl
• Canonical SMILES: ClCc1cc(=O)n2c([nH]1)c(C#N)cn2
• InChI: InChI=1S/C8H5ClN4O/c9-2-6-1-7(14)13-8(12-6)5(3-10)4-11-13/h1,4,12H,2H2
• InChIKey: LELAZNALPGVAKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162218561
• PubChem CID: 687424

CALCULATED PROPERTIES

• Acid pKa: 10.9154
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.47141576
• LogD (pH = 7.4): 0.4712914
• Log P: 0.47141734
• Molar Refractivity: 52.9623 cm^3
• Polarizability: 18.514898 Å^3
• Polar Surface Area: 70.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true