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

• ChemBase ID: 265737
• Molecular Formular: C8H9ClN4
• Molecular Mass: 196.63686
• Monoisotopic Mass: 196.05157399
• SMILES: c1c(n[nH]c1N)c1cnccc1.Cl
• Canonical SMILES: Nc1[nH]nc(c1)c1cccnc1.Cl
• InChI: InChI=1S/C8H8N4.ClH/c9-8-4-7(11-12-8)6-2-1-3-10-5-6;/h1-5H,(H3,9,11,12);1H
• InChIKey: AXCMWLFDZDAQRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(pyridin-3-yl)-1H-pyrazol-5-amine hydrochloride
• IUPAC Traditional name: 5-(pyridin-3-yl)-2H-pyrazol-3-amine hydrochloride
• Synonyms: 3-(pyridin-3-yl)-1H-pyrazol-5-amine hydrochloride

Database IDs

• MDL Number: MFCD14705837
• PubChem SID: 164321647
• PubChem CID: 47002499

CALCULATED PROPERTIES

• Acid pKa: 14.104448
• 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
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.687

Product Information

• Purity: 95%