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

• ChemBase ID: 274066
• Molecular Formular: C10H9N5
• Molecular Mass: 199.21196
• Monoisotopic Mass: 199.08579531
• SMILES: n1n(cc(c1N)C#N)c1ccc(N)cc1
• Canonical SMILES: N#Cc1cn(nc1N)c1ccc(cc1)N
• InChI: InChI=1S/C10H9N5/c11-5-7-6-15(14-10(7)13)9-3-1-8(12)2-4-9/h1-4,6H,12H2,(H2,13,14)
• InChIKey: YQCAFPXSADHHFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18838721
• PubChem SID: 164329976
• PubChem CID: 54593017

CALCULATED PROPERTIES

• Acid pKa: 17.966667
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.76138824
• LogD (pH = 7.4): 0.85050166
• Log P: 0.8517661
• Molar Refractivity: 59.8556 cm^3
• Polarizability: 21.50325 Å^3
• Polar Surface Area: 93.65 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 195 - 197°C
• Hydrophobicity(logP): 0.082

Product Information

• Purity: 95%