3-[(3-amino-1H-pyrazol-1-yl)sulfonyl]benzonitrile

• ChemBase ID: 274281
• Molecular Formular: C10H8N4O2S
• Molecular Mass: 248.26112
• Monoisotopic Mass: 248.03679652
• SMILES: S(=O)(=O)(n1nc(cc1)N)c1cc(C#N)ccc1
• Canonical SMILES: N#Cc1cccc(c1)S(=O)(=O)n1ccc(n1)N
• InChI: InChI=1S/C10H8N4O2S/c11-7-8-2-1-3-9(6-8)17(15,16)14-5-4-10(12)13-14/h1-6H,(H2,12,13)
• InChIKey: KTIWRUCGDRFTOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3-amino-1H-pyrazol-1-yl)sulfonyl]benzonitrile
• IUPAC Traditional name: 3-(3-aminopyrazol-1-ylsulfonyl)benzonitrile
• Synonyms: 3-(3-amino-1H-pyrazole-1-sulfonyl)benzonitrile

Database IDs

• MDL Number: MFCD18838774
• PubChem SID: 164330191
• PubChem CID: 54593111

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.8282781
• LogD (pH = 7.4): 0.82842964
• Log P: 0.8284316
• Molar Refractivity: 63.5012 cm^3
• Polarizability: 23.877106 Å^3
• Polar Surface Area: 101.77 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 183 - 185°C
• Hydrophobicity(logP): -1.289

Product Information

• Purity: 95%