3-amino-1-(2-nitrophenyl)-1H-pyrazole-4-carbonitrile

• ChemBase ID: 273685
• Molecular Formular: C10H7N5O2
• Molecular Mass: 229.19488
• Monoisotopic Mass: 229.05997449
• SMILES: n1(nc(c(c1)C#N)N)c1c([N+](=O)[O-])cccc1
• Canonical SMILES: N#Cc1cn(nc1N)c1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C10H7N5O2/c11-5-7-6-14(13-10(7)12)8-3-1-2-4-9(8)15(16)17/h1-4,6H,(H2,12,13)
• InChIKey: DLMFOQVKULUITM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18838688
• PubChem SID: 164329595
• PubChem CID: 54592901

CALCULATED PROPERTIES

• Acid pKa: 17.957268
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6203645
• LogD (pH = 7.4): 1.6206723
• Log P: 1.6206763
• Molar Refractivity: 62.4799 cm^3
• Polarizability: 22.283962 Å^3
• Polar Surface Area: 113.45 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 188 - 190°C
• Hydrophobicity(logP): 1.038

Product Information

• Purity: 95%