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

• ChemBase ID: 65006
• Molecular Formular: C6H10ClN3
• Molecular Mass: 159.6167
• Monoisotopic Mass: 159.05632502
• SMILES: C1NCc2c1n(nc2)C.Cl
• Canonical SMILES: Cn1ncc2c1CNC2.Cl
• InChI: InChI=1S/C6H9N3.ClH/c1-9-6-4-7-2-5(6)3-8-9;/h3,7H,2,4H2,1H3;1H
• InChIKey: YVTGXCGMXNMPOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1187830-68-7
• MDL Number: MFCD12400786
• PubChem SID: 162030745
• PubChem CID: 57345878

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

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%