1H-pyrazole-3,5-diamine

• ChemBase ID: 798889
• Molecular Formular: C3H6N4
• Molecular Mass: 98.10654
• Monoisotopic Mass: 98.05924621
• SMILES: [nH]1nc(cc1N)N
• Canonical SMILES: Nc1[nH]nc(c1)N
• InChI: InChI=1S/C3H6N4/c4-2-1-3(5)7-6-2/h1H,(H5,4,5,6,7)
• InChIKey: KGBBJPZIDRELDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-pyrazole-3,5-diamine
• IUPAC Traditional name: 1H-pyrazole-3,5-diamine
• Synonyms: 1H-pyrazole-3,5-diamine

Database IDs

• CAS Number: 16082-33-0

CALCULATED PROPERTIES

• Acid pKa: 15.700156
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.8933909
• LogD (pH = 7.4): -0.69979566
• Log P: -0.6966736
• Molar Refractivity: 28.713 cm^3
• Polarizability: 9.439481 Å^3
• Polar Surface Area: 80.72 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%; 98%