1,3,6-trimethyl-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyrazine

• ChemBase ID: 278915
• Molecular Formular: C8H14N4
• Molecular Mass: 166.22356
• Monoisotopic Mass: 166.12184647
• SMILES: c12c(c(nn1C)C)NCC(N2)C
• Canonical SMILES: CC1CNc2c(N1)n(C)nc2C
• InChI: InChI=1S/C8H14N4/c1-5-4-9-7-6(2)11-12(3)8(7)10-5/h5,9-10H,4H2,1-3H3
• InChIKey: OVPAZKRGGDGVAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,6-trimethyl-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyrazine
• IUPAC Traditional name: 1,3,6-trimethyl-4H,5H,6H,7H-pyrazolo[3,4-b]pyrazine
• Synonyms: 1,3,6-trimethyl-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyrazine

Database IDs

• MDL Number: MFCD21602424
• PubChem SID: 164334825
• PubChem CID: 71758771

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.20526128
• LogD (pH = 7.4): -0.18785314
• Log P: -0.18762662
• Molar Refractivity: 61.6436 cm^3
• Polarizability: 17.733242 Å^3
• Polar Surface Area: 41.88 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.538

Product Information

• Purity: 95%