3-amino-1-phenyl-1H-pyrazole-4-carbonitrile

• ChemBase ID: 78769
• Molecular Formular: C10H8N4
• Molecular Mass: 184.19732
• Monoisotopic Mass: 184.07489628
• SMILES: n1c(c(cn1c1ccccc1)C#N)N
• Canonical SMILES: N#Cc1cn(nc1N)c1ccccc1
• InChI: InChI=1S/C10H8N4/c11-6-8-7-14(13-10(8)12)9-4-2-1-3-5-9/h1-5,7H,(H2,12,13)
• InChIKey: XJGWIJRMZFXAHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-phenyl-1H-pyrazole-4-carbonitrile
• IUPAC Traditional name: 3-amino-1-phenylpyrazole-4-carbonitrile
• Synonyms: 3-amino-1-phenyl-1H-pyrazole-4-carbonitrile

Database IDs

• CAS Number: 138942-61-7
• MDL Number: MFCD00828633
• PubChem SID: 162043532
• PubChem CID: 2774249

CALCULATED PROPERTIES

• Acid pKa: 17.966673
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6803612
• LogD (pH = 7.4): 1.6806879
• Log P: 1.6806921
• Molar Refractivity: 55.1552 cm^3
• Polarizability: 20.371788 Å^3
• Polar Surface Area: 67.63 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.095

Product Information

• Purity: 95%