3-(pyridin-2-yl)-1H-pyrazol-4-amine

• ChemBase ID: 240324
• Molecular Formular: C8H8N4
• Molecular Mass: 160.17592
• Monoisotopic Mass: 160.07489628
• SMILES: c1(c(c[nH]n1)N)c1ncccc1
• Canonical SMILES: Nc1c[nH]nc1c1ccccn1
• InChI: InChI=1S/C8H8N4/c9-6-5-11-12-8(6)7-3-1-2-4-10-7/h1-5H,9H2,(H,11,12)
• InChIKey: GNGWHMSDNCVLMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(pyridin-2-yl)-1H-pyrazol-4-amine
• IUPAC Traditional name: 3-(pyridin-2-yl)-1H-pyrazol-4-amine
• Synonyms: 3-(pyridin-2-yl)-1H-pyrazol-4-amine

Database IDs

• MDL Number: MFCD14657822
• PubChem SID: 164296234
• PubChem CID: 59376304

CALCULATED PROPERTIES

• Acid pKa: 17.705694
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.64974207
• LogD (pH = 7.4): 0.64975727
• Log P: 0.64975744
• Molar Refractivity: 46.6811 cm^3
• Polarizability: 18.345394 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.897

Product Information

• Purity: 95%