3-(pyridin-2-yl)-1H-pyrazol-5-amine

• ChemBase ID: 17166
• Molecular Formular: C8H8N4
• Molecular Mass: 160.17592
• Monoisotopic Mass: 160.07489628
• SMILES: c1(c2ccccn2)cc([nH]n1)N
• Canonical SMILES: Nc1[nH]nc(c1)c1ccccn1
• InChI: InChI=1S/C8H8N4/c9-8-5-7(11-12-8)6-3-1-2-4-10-6/h1-5H,(H3,9,11,12)
• InChIKey: RJFHMLHZCNZQMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 92352-29-9
• MDL Number: MFCD09839770; MFCD06738755
• PubChem SID: 160980473
• PubChem CID: 6484152

CALCULATED PROPERTIES

• Acid pKa: 13.747232
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.7383672
• LogD (pH = 7.4): 0.73903966
• Log P: 0.7390484
• Molar Refractivity: 45.9344 cm^3
• Polarizability: 18.33948 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%