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

• ChemBase ID: 268830
• Molecular Formular: C8H8N4
• Molecular Mass: 160.17592
• Monoisotopic Mass: 160.07489628
• SMILES: n1(ncc(c1)N)c1ccncc1
• Canonical SMILES: Nc1cnn(c1)c1ccncc1
• InChI: InChI=1S/C8H8N4/c9-7-5-11-12(6-7)8-1-3-10-4-2-8/h1-6H,9H2
• InChIKey: GNJNONLBGNMHGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01692456
• PubChem SID: 164324740
• PubChem CID: 206684

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.9560515
• LogD (pH = 7.4): -0.45328227
• Log P: 0.012465942
• Molar Refractivity: 46.9632 cm^3
• Polarizability: 17.640633 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 152 - 154°C
• Hydrophobicity(logP): 0.243

Product Information

• Purity: 95%