5-amino-1-(2-nitrophenyl)-1H-pyrazole-4-carboxamide

• ChemBase ID: 256453
• Molecular Formular: C10H9N5O3
• Molecular Mass: 247.21016
• Monoisotopic Mass: 247.07053917
• SMILES: n1(c(c(cn1)C(=O)N)N)c1c([N+](=O)[O-])cccc1
• Canonical SMILES: [O-][N+](=O)c1ccccc1n1ncc(c1N)C(=O)N
• InChI: InChI=1S/C10H9N5O3/c11-9-6(10(12)16)5-13-14(9)7-3-1-2-4-8(7)15(17)18/h1-5H,11H2,(H2,12,16)
• InChIKey: GZHBTVHPOBBMAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-1-(2-nitrophenyl)-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 5-amino-1-(2-nitrophenyl)pyrazole-4-carboxamide
• Synonyms: 5-amino-1-(2-nitrophenyl)-1H-pyrazole-4-carboxamide

Database IDs

• MDL Number: MFCD10686900
• PubChem SID: 164312363
• PubChem CID: 12150564

CALCULATED PROPERTIES

• Acid pKa: 13.257818
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.75989455
• LogD (pH = 7.4): 0.7600524
• Log P: 0.7600539
• Molar Refractivity: 64.7765 cm^3
• Polarizability: 23.34057 Å^3
• Polar Surface Area: 132.75 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.778

Product Information

• Purity: 95%