5-amino-1-(6-chloropyridin-2-yl)-1H-pyrazole-4-carbonitrile

• ChemBase ID: 43416
• Molecular Formular: C9H6ClN5
• Molecular Mass: 219.63044
• Monoisotopic Mass: 219.0311729
• SMILES: c1cc(nc(c1)n1c(c(cn1)C#N)N)Cl
• Canonical SMILES: N#Cc1cnn(c1N)c1cccc(n1)Cl
• InChI: InChI=1S/C9H6ClN5/c10-7-2-1-3-8(14-7)15-9(12)6(4-11)5-13-15/h1-3,5H,12H2
• InChIKey: FCFBWMXJGNPCBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-1-(6-chloropyridin-2-yl)-1H-pyrazole-4-carbonitrile
• IUPAC Traditional name: 5-amino-1-(6-chloropyridin-2-yl)pyrazole-4-carbonitrile
• Synonyms: 5-Amino-1-(6-chloro-2-pyridinyl)-1H-pyrazole-4-carbonitrile

Database IDs

• MDL Number: MFCD01936342
• PubChem SID: 162048179
• PubChem CID: 3613989

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3764371
• LogD (pH = 7.4): 1.3765314
• Log P: 1.3765326
• Molar Refractivity: 58.1177 cm^3
• Polarizability: 20.799726 Å^3
• Polar Surface Area: 80.52 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 220 - 221 °C; 220-221°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%