5-amino-1-(4-aminophenyl)-1H-pyrazole-4-carboxamide

• ChemBase ID: 269164
• Molecular Formular: C10H11N5O
• Molecular Mass: 217.22724
• Monoisotopic Mass: 217.09636
• SMILES: c1(c(n(nc1)c1ccc(N)cc1)N)C(=O)N
• Canonical SMILES: Nc1ccc(cc1)n1ncc(c1N)C(=O)N
• InChI: InChI=1S/C10H11N5O/c11-6-1-3-7(4-2-6)15-9(12)8(5-14-15)10(13)16/h1-5H,11-12H2,(H2,13,16)
• InChIKey: DYIIAQJYRDIZBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09971742
• PubChem SID: 164325074
• PubChem CID: 25324752

CALCULATED PROPERTIES

• Acid pKa: 13.263168
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.06696768
• LogD (pH = 7.4): -0.009638397
• Log P: -0.008856283
• Molar Refractivity: 62.1522 cm^3
• Polarizability: 22.521526 Å^3
• Polar Surface Area: 112.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.094

Product Information

• Purity: 95%