3-{1-methyl-1H-pyrazolo[3,4-b]pyrazin-3-yl}pyrrolidine hydrochloride

• ChemBase ID: 62863
• Molecular Formular: C10H14ClN5
• Molecular Mass: 239.70466
• Monoisotopic Mass: 239.09377315
• SMILES: n1c(c2c(n1C)nccn2)C1CNCC1.Cl
• Canonical SMILES: Cn1nc(c2c1nccn2)C1CNCC1.Cl
• InChI: InChI=1S/C10H13N5.ClH/c1-15-10-9(12-4-5-13-10)8(14-15)7-2-3-11-6-7;/h4-5,7,11H,2-3,6H2,1H3;1H
• InChIKey: KRLZKYDBNJBEMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-methyl-1H-pyrazolo[3,4-b]pyrazin-3-yl}pyrrolidine hydrochloride
• IUPAC Traditional name: 3-{1-methylpyrazolo[3,4-b]pyrazin-3-yl}pyrrolidine hydrochloride
• Synonyms: 1-Methyl-3-pyrrolidin-3-yl-1H-pyrazolo[3,4-b]pyrazine hydrochloride

Database IDs

• MDL Number: MFCD21606131
• PubChem SID: 162028602
• PubChem CID: 71298865

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.552792
• LogD (pH = 7.4): -3.274744
• Log P: -0.31576186
• Molar Refractivity: 66.824 cm^3
• Polarizability: 22.04362 Å^3
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false