5-amino-1-(5-chloropyridin-2-yl)-1H-pyrazole-4-carbonitrile

• ChemBase ID: 44150
• Molecular Formular: C9H6ClN5
• Molecular Mass: 219.63044
• Monoisotopic Mass: 219.0311729
• SMILES: n1(c(c(cn1)C#N)N)c1ncc(cc1)Cl
• Canonical SMILES: N#Cc1cnn(c1N)c1ccc(cn1)Cl
• InChI: InChI=1S/C9H6ClN5/c10-7-1-2-8(13-5-7)15-9(12)6(3-11)4-14-15/h1-2,4-5H,12H2
• InChIKey: OIUCWWOAZXGYDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-1-(5-chloropyridin-2-yl)-1H-pyrazole-4-carbonitrile
• IUPAC Traditional name: 5-amino-1-(5-chloropyridin-2-yl)pyrazole-4-carbonitrile
• Synonyms: 5-Amino-1-(5-chloro-2-pyridinyl)-1H-pyrazole-4-carbonitrile

Database IDs

• MDL Number: MFCD11841004
• PubChem SID: 162048913
• PubChem CID: 36995483

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1562593
• LogD (pH = 7.4): 1.1563542
• Log P: 1.1563554
• Molar Refractivity: 57.0564 cm^3
• Polarizability: 20.742859 Å^3
• Polar Surface Area: 80.52 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 272 - 274 °C; 272-274°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%