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

• ChemBase ID: 272764
• Molecular Formular: C9H6N6O2
• Molecular Mass: 230.18294
• Monoisotopic Mass: 230.05522346
• SMILES: n1(nc(c(c1)C#N)N)c1ncc([N+](=O)[O-])cc1
• Canonical SMILES: N#Cc1cn(nc1N)c1ccc(cn1)[N+](=O)[O-]
• InChI: InChI=1S/C9H6N6O2/c10-3-6-5-14(13-9(6)11)8-2-1-7(4-12-8)15(16)17/h1-2,4-5H,(H2,11,13)
• InChIKey: IPHNLMPIJIIEKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18483186
• PubChem SID: 164328674
• PubChem CID: 52908202

CALCULATED PROPERTIES

• Acid pKa: 17.873783
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.9972615
• LogD (pH = 7.4): 0.9974589
• Log P: 0.9974614
• Molar Refractivity: 60.6365 cm^3
• Polarizability: 20.806984 Å^3
• Polar Surface Area: 126.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 322 - 324°C
• Hydrophobicity(logP): -0.18

Product Information

• Purity: 95%