2-(3-aminopropyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonitrile hydrochloride

• ChemBase ID: 256945
• Molecular Formular: C12H16ClN5
• Molecular Mass: 265.74194
• Monoisotopic Mass: 265.10942322
• SMILES: c12n(nc(c1C#N)CCCN)c(cc(n2)C)C.Cl
• Canonical SMILES: NCCCc1nn2c(c1C#N)nc(cc2C)C.Cl
• InChI: InChI=1S/C12H15N5.ClH/c1-8-6-9(2)17-12(15-8)10(7-14)11(16-17)4-3-5-13;/h6H,3-5,13H2,1-2H3;1H
• InChIKey: JUISZUPZSDBAOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-aminopropyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonitrile hydrochloride
• IUPAC Traditional name: 2-(3-aminopropyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonitrile hydrochloride
• Synonyms: 2-(3-aminopropyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonitrile hydrochloride

Database IDs

• MDL Number: MFCD11099531
• PubChem SID: 164312855
• PubChem CID: 42958927

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.4470587
• LogD (pH = 7.4): -1.9233866
• Log P: 0.57291454
• Molar Refractivity: 76.642 cm^3
• Polarizability: 24.72407 Å^3
• Polar Surface Area: 80.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 247 - 249°C
• Hydrophobicity(logP): 0.921

Product Information

• Purity: 95%