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

• ChemBase ID: 287756
• Molecular Formular: C5H7N3
• Molecular Mass: 109.12918
• Monoisotopic Mass: 109.06399724
• SMILES: c12CNCc1cn[nH]2
• Canonical SMILES: N1Cc2c(C1)cn[nH]2
• InChI: InChI=1S/C5H7N3/c1-4-2-7-8-5(4)3-6-1/h2,6H,1,3H2,(H,7,8)
• InChIKey: CVRWHBCQJCUBFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H,4H,5H,6H-pyrrolo[3,4-c]pyrazole; 2H,4H,5H,6H-pyrrolo[3,4-c]pyrazole
• IUPAC Traditional name: 1H,4H,5H,6H-pyrrolo[3,4-c]pyrazole; 2H,4H,5H,6H-pyrrolo[3,4-c]pyrazole
• Synonyms: 1,4,5,6-Tetrahydropyrrolo[3,4-c]pyrazole; 2,4,5,6-Tetrahydropyrrolo[3,4-c]pyrazole

Database IDs

• CAS Number: 6573-19-9; 769895-06-9
• PubChem SID: 180673287
• PubChem CID: 10943091

CALCULATED PROPERTIES

• Acid pKa: 13.9996195
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.611186
• LogD (pH = 7.4): -0.89626104
• Log P: -0.33152217
• Molar Refractivity: 31.0258 cm^3
• Polarizability: 11.610305 Å^3
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%