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

• ChemBase ID: 79134
• Molecular Formular: C10H7N5O2
• Molecular Mass: 229.19488
• Monoisotopic Mass: 229.05997449
• SMILES: n1c(c(cn1c1ccc(cc1)[N+](=O)[O-])C#N)N
• Canonical SMILES: N#Cc1cn(nc1N)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C10H7N5O2/c11-5-7-6-14(13-10(7)12)8-1-3-9(4-2-8)15(16)17/h1-4,6H,(H2,12,13)
• InChIKey: XYSYYQMDXMZFDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 219930-67-3
• MDL Number: MFCD00828837
• PubChem SID: 162043897
• PubChem CID: 2774731

CALCULATED PROPERTIES

• Acid pKa: 17.966665
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6203454
• LogD (pH = 7.4): 1.6206721
• Log P: 1.6206763
• Molar Refractivity: 62.4799 cm^3
• Polarizability: 22.274736 Å^3
• Polar Surface Area: 113.45 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 278 - 280°C
• Hydrophobicity(logP): 0.842

Product Information

• Purity: 95%