7-phenyl-3H,4H,7H-pyrazolo[3,4-d][1,2,3]triazin-4-one

• ChemBase ID: 235411
• Molecular Formular: C10H7N5O
• Molecular Mass: 213.19548
• Monoisotopic Mass: 213.06505987
• SMILES: c12c(cnn1c1ccccc1)c(=O)[nH]nn2
• Canonical SMILES: O=c1[nH]nnc2c1cnn2c1ccccc1
• InChI: InChI=1S/C10H7N5O/c16-10-8-6-11-15(9(8)12-14-13-10)7-4-2-1-3-5-7/h1-6H,(H,12,13,16)
• InChIKey: ODBQOGDBWHQVKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-phenyl-3H,4H,7H-pyrazolo[3,4-d][1,2,3]triazin-4-one
• IUPAC Traditional name: 7-phenyl-3H-pyrazolo[3,4-d][1,2,3]triazin-4-one
• Synonyms: 7-phenyl-3H,4H,7H-pyrazolo[3,4-d][1,2,3]triazin-4-one

Database IDs

• MDL Number: MFCD14816390
• PubChem SID: 164291321
• PubChem CID: 270870

CALCULATED PROPERTIES

• Acid pKa: 9.38946
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9640441
• LogD (pH = 7.4): 1.9601738
• Log P: 1.9640937
• Molar Refractivity: 60.7961 cm^3
• Polarizability: 21.211884 Å^3
• Polar Surface Area: 71.64 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144 - 146°C
• Hydrophobicity(logP): 0.892

Product Information

• Purity: 95%