1H,6H-[1,2]diazolo[3,4-c]pyrazol-3-amine

• ChemBase ID: 67101
• Molecular Formular: C4H5N5
• Molecular Mass: 123.116
• Monoisotopic Mass: 123.05449519
• SMILES: n1[nH]c2c(c1N)cn[nH]2
• Canonical SMILES: Nc1n[nH]c2c1cn[nH]2
• InChI: InChI=1S/C4H5N5/c5-3-2-1-6-8-4(2)9-7-3/h1H,(H4,5,6,7,8,9)
• InChIKey: ULMQVSLWMOJHHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H,6H-[1,2]diazolo[3,4-c]pyrazol-3-amine
• IUPAC Traditional name: 1H,6H-[1,2]diazolo[3,4-c]pyrazol-3-amine
• Synonyms: 3-Amino-1,6-dihydropyrazolo[3,4-c]pyrazole

Database IDs

• CAS Number: 128854-05-7
• MDL Number: MFCD11040168
• PubChem SID: 162032837
• PubChem CID: 14567898

CALCULATED PROPERTIES

• Acid pKa: 16.06833
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.3556732
• LogD (pH = 7.4): -0.3553819
• Log P: -0.35537818
• Molar Refractivity: 33.7923 cm^3
• Polarizability: 11.937943 Å^3
• Polar Surface Area: 83.38 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%