3-chloro-5H-pyrrolo[2,3-b]pyrazine

• ChemBase ID: 164650
• Molecular Formular: C6H4ClN3
• Molecular Mass: 153.56906
• Monoisotopic Mass: 153.00937482
• SMILES: c1c(nc2c(n1)cc[nH]2)Cl
• Canonical SMILES: Clc1cnc2c(n1)[nH]cc2
• InChI: InChI=1S/C6H4ClN3/c7-5-3-9-4-1-2-8-6(4)10-5/h1-3H,(H,8,10)
• InChIKey: QWTQGZAUKADLTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-5H-pyrrolo[2,3-b]pyrazine
• IUPAC Traditional name: 3-chloro-5H-pyrrolo[2,3-b]pyrazine
• Synonyms: 3-Chloro-5H-pyrrolo[2,3-b]pyrazine; 3-Chloro-5H-pyrrolo[2,3-b]pyrazine

Database IDs

• CAS Number: 1111638-10-8
• PubChem SID: 162258785
• PubChem CID: 40152282

CALCULATED PROPERTIES

• Acid pKa: 13.810713
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2126741
• LogD (pH = 7.4): 1.2141778
• Log P: 1.2141972
• Molar Refractivity: 38.2774 cm^3
• Polarizability: 15.047826 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - C380400

Used in the preparation of pyrazole compounds as Raf inhibitors.