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

• ChemBase ID: 41441
• Molecular Formular: C8H8N4
• Molecular Mass: 160.17592
• Monoisotopic Mass: 160.07489628
• SMILES: c1(c([nH]nc1)N)c1ncccc1
• Canonical SMILES: Nc1[nH]ncc1c1ccccn1
• InChI: InChI=1S/C8H8N4/c9-8-6(5-11-12-8)7-3-1-2-4-10-7/h1-5H,(H3,9,11,12)
• InChIKey: CGIZENYGUOWMQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(pyridin-2-yl)-1H-pyrazol-5-amine
• IUPAC Traditional name: 4-(pyridin-2-yl)-2H-pyrazol-3-amine
• Synonyms: 4-(2-Pyridinyl)-1H-pyrazol-5-amine; 2-(5-Amino-1H-pyrazol-4-yl)pyridine; 5-Amino-4-(pyridin-2-yl)-1H-pyrazole; 4-(Pyridin-2-yl)-1H-pyrazol-5-amine

Database IDs

• CAS Number: 57999-11-8; 493038-87-2
• MDL Number: MFCD03617434
• PubChem SID: 162046204
• PubChem CID: 1477762

CALCULATED PROPERTIES

• Acid pKa: 13.027779
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.3485004
• LogD (pH = 7.4): 0.35313773
• Log P: 0.3531981
• Molar Refractivity: 46.3064 cm^3
• Polarizability: 18.336014 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 200 - 202 °C; 200-202°C

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%