1-methyl-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazole

• ChemBase ID: 294579
• Molecular Formular: C6H9N3
• Molecular Mass: 123.15576
• Monoisotopic Mass: 123.0796473
• SMILES: Cn1ncc2c1CNC2
• Canonical SMILES: Cn1ncc2c1CNC2
• InChI: InChI=1S/C6H9N3/c1-9-6-4-7-2-5(6)3-8-9/h3,7H,2,4H2,1H3
• InChIKey: ZPRTZMMXOLTYSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazole
• IUPAC Traditional name: 1-methyl-4H,5H,6H-pyrrolo[3,4-c]pyrazole
• Synonyms: 1-Methyl-1,4,5,6-tetrahydropyrrolo[3,4-c]pyrazole

Database IDs

• CAS Number: 762233-62-5
• MDL Number: MFCD08447376
• PubChem SID: 180680110
• PubChem CID: 10878060

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.888274
• LogD (pH = 7.4): -1.154338
• Log P: -0.36931688
• Molar Refractivity: 46.6415 cm^3
• Polarizability: 13.369277 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%