5,7-dichloropyrazolo[1,5-a]pyrimidine-3-carbonitrile

• ChemBase ID: 289800
• Molecular Formular: C7H2Cl2N4
• Molecular Mass: 213.02358
• Monoisotopic Mass: 211.96565144
• SMILES: N#Cc1c2nc(Cl)cc(Cl)n2nc1
• Canonical SMILES: N#Cc1cnn2c1nc(Cl)cc2Cl
• InChI: InChI=1S/C7H2Cl2N4/c8-5-1-6(9)13-7(12-5)4(2-10)3-11-13/h1,3H
• InChIKey: KDFQVEDUSUYBCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-dichloropyrazolo[1,5-a]pyrimidine-3-carbonitrile
• IUPAC Traditional name: 5,7-dichloropyrazolo[1,5-a]pyrimidine-3-carbonitrile
• Synonyms: 5,7-Dichloropyrazolo[1,5-a]pyrimidine-3-carbonitrile

Database IDs

• CAS Number: 845895-95-6
• PubChem SID: 180675331
• PubChem CID: 45480447

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6523442
• LogD (pH = 7.4): 1.652346
• Log P: 1.652346
• Molar Refractivity: 60.1672 cm^3
• Polarizability: 18.249422 Å^3
• Polar Surface Area: 53.98 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%