3-(pyridin-4-yl)-1H-pyrazol-5-amine

• ChemBase ID: 264232
• Molecular Formular: C8H8N4
• Molecular Mass: 160.17592
• Monoisotopic Mass: 160.07489628
• SMILES: c1c(n[nH]c1N)c1ccncc1
• Canonical SMILES: Nc1[nH]nc(c1)c1ccncc1
• InChI: InChI=1S/C8H8N4/c9-8-5-7(11-12-8)6-1-3-10-4-2-6/h1-5H,(H3,9,11,12)
• InChIKey: MDRGSALNBWSYJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(pyridin-4-yl)-1H-pyrazol-5-amine; 5-(pyridin-4-yl)-1H-pyrazol-3-amine
• IUPAC Traditional name: 5-(pyridin-4-yl)-2H-pyrazol-3-amine; 5-(pyridin-4-yl)-1H-pyrazol-3-amine
• Synonyms: 3-(pyridin-4-yl)-1H-pyrazol-5-amine; 5-PYRIDIN-4-YL-2H-PYRAZOL-3-YLAMINE; 5-(4-pyridinyl)-1H-pyrazol-3-amine

Database IDs

• CAS Number: 91912-53-7
• MDL Number: MFCD06738752
• PubChem SID: 164320142
• PubChem CID: 18769385

CALCULATED PROPERTIES

• Acid pKa: 14.228119
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.33929023
• LogD (pH = 7.4): 0.35302067
• Log P: 0.3531981
• Molar Refractivity: 46.3064 cm^3
• Polarizability: 18.330778 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 194 - 196°C
• Hydrophobicity(logP): 0.687

Product Information

• Purity: 95%; 98%