5-amino-1-(3-nitropyridin-2-yl)-1H-pyrazole-4-carbonitrile

• ChemBase ID: 41480
• Molecular Formular: C9H6N6O2
• Molecular Mass: 230.18294
• Monoisotopic Mass: 230.05522346
• SMILES: c1(c(cnn1c1ncccc1[N+](=O)[O-])C#N)N
• Canonical SMILES: N#Cc1cnn(c1N)c1ncccc1[N+](=O)[O-]
• InChI: InChI=1S/C9H6N6O2/c10-4-6-5-13-14(8(6)11)9-7(15(16)17)2-1-3-12-9/h1-3,5H,11H2
• InChIKey: JCLDEXWYABULMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-1-(3-nitropyridin-2-yl)-1H-pyrazole-4-carbonitrile
• IUPAC Traditional name: 5-amino-1-(3-nitropyridin-2-yl)pyrazole-4-carbonitrile
• Synonyms: 5-Amino-1-(3-nitropyridin-2-yl)-1H-pyrazole-4-carbonitrile

Database IDs

• MDL Number: MFCD03787714
• PubChem SID: 162046243
• PubChem CID: 3316201

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.49220413
• LogD (pH = 7.4): 0.49229372
• Log P: 0.49229485
• Molar Refractivity: 59.5763 cm^3
• Polarizability: 20.82033 Å^3
• Polar Surface Area: 126.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 215 - 217 °C; 215-217°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%