3-(pyridin-3-yl)-1H-pyrazol-5-amine

• ChemBase ID: 306981
• Molecular Formular: C8H8N4
• Molecular Mass: 160.17592
• Monoisotopic Mass: 160.07489628
• SMILES: c1c(n[nH]c1N)c1cnccc1
• Canonical SMILES: Nc1[nH]nc(c1)c1cccnc1
• InChI: InChI=1S/C8H8N4/c9-8-4-7(11-12-8)6-2-1-3-10-5-6/h1-5H,(H3,9,11,12)
• InChIKey: USKHSGIEOVXVFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(pyridin-3-yl)-1H-pyrazol-5-amine
• IUPAC Traditional name: 5-(pyridin-3-yl)-2H-pyrazol-3-amine
• Synonyms: 3-pyridin-3-yl-1H-pyrazol-5-amine; 5-PYRIDIN-3-YL-2H-PYRAZOL-3-YLAMINE

Database IDs

• CAS Number: 149246-87-7
• MDL Number: MFCD11107433

CALCULATED PROPERTIES

• Acid pKa: 14.104448
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.33207455
• LogD (pH = 7.4): 0.35292488
• Log P: 0.3531981
• Molar Refractivity: 46.3064 cm^3
• Polarizability: 18.333256 Å^3
• Polar Surface Area: 67.59 Å^2

PROPERTIES

Product Information

• Purity: 98%