1-{4,7-dimethylpyrazolo[3,2-c][1,2,4]triazin-3-yl}ethan-1-one

• ChemBase ID: 88568
• Molecular Formular: C9H10N4O
• Molecular Mass: 190.2019
• Monoisotopic Mass: 190.08546096
• SMILES: n1nc(c(n2c1cc(n2)C)C)C(=O)C
• Canonical SMILES: Cc1nn2c(c1)nnc(c2C)C(=O)C
• InChI: InChI=1S/C9H10N4O/c1-5-4-8-10-11-9(7(3)14)6(2)13(8)12-5/h4H,1-3H3
• InChIKey: PQIOJSDFJAOESL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4,7-dimethylpyrazolo[3,2-c][1,2,4]triazin-3-yl}ethan-1-one
• IUPAC Traditional name: 1-{4,7-dimethylpyrazolo[3,2-c][1,2,4]triazin-3-yl}ethanone
• Synonyms: 3-Acetyl-4,6-dimethylpyrazolo[1,5-c]-1,2,4-triazine

Database IDs

• MDL Number: MFCD00067884
• PubChem SID: 162075494
• PubChem CID: 2735244

CALCULATED PROPERTIES

• Acid pKa: 14.320353
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.052476525
• LogD (pH = 7.4): -0.052369412
• Log P: -0.052367993
• Molar Refractivity: 63.4089 cm^3
• Polarizability: 18.822088 Å^3
• Polar Surface Area: 60.15 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant