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

• ChemBase ID: 235409
• Molecular Formular: C5H5N5O
• Molecular Mass: 151.1261
• Monoisotopic Mass: 151.04940981
• SMILES: c12c(c(=O)[nH]nn1)cnn2C
• Canonical SMILES: Cn1ncc2c1nn[nH]c2=O
• InChI: InChI=1S/C5H5N5O/c1-10-4-3(2-6-10)5(11)8-9-7-4/h2H,1H3,(H,7,8,11)
• InChIKey: LORDCFNFXHSGFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22196393
• PubChem SID: 164291319
• PubChem CID: 97225

CALCULATED PROPERTIES

• Acid pKa: 9.441146
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.30609122
• LogD (pH = 7.4): 0.30265304
• Log P: 0.3061353
• Molar Refractivity: 51.3378 cm^3
• Polarizability: 12.864044 Å^3
• Polar Surface Area: 71.64 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 152 - 154°C
• Hydrophobicity(logP): -1.047

Product Information

• Purity: 95%