5-(2-hydroxyethyl)-3-methyl-4-phenyl-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-6-one

• ChemBase ID: 123072
• Molecular Formular: C14H15N3O2
• Molecular Mass: 257.2878
• Monoisotopic Mass: 257.11642674
• SMILES: c12c(C(N(C1=O)CCO)c1ccccc1)c(n[nH]2)C
• Canonical SMILES: OCCN1C(c2ccccc2)c2c(C1=O)[nH]nc2C
• InChI: InChI=1S/C14H15N3O2/c1-9-11-12(16-15-9)14(19)17(7-8-18)13(11)10-5-3-2-4-6-10/h2-6,13,18H,7-8H2,1H3,(H,15,16)
• InChIKey: ZFSKRFXREFTNAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-hydroxyethyl)-3-methyl-4-phenyl-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-6-one
• IUPAC Traditional name: 5-(2-hydroxyethyl)-3-methyl-4-phenyl-1H,4H-pyrrolo[3,4-c]pyrazol-6-one
• Synonyms: 5-(2-hydroxyethyl)-3-methyl-4-phenyl-4,5-dihydropyrrolo[3,4-c]pyrazol-6(1H)-one

Database IDs

• PubChem SID: 162217425
• PubChem CID: 24206179

CALCULATED PROPERTIES

• Acid pKa: 8.426048
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.4715643
• LogD (pH = 7.4): 0.4340685
• Log P: 0.472159
• Molar Refractivity: 72.2159 cm^3
• Polarizability: 26.753521 Å^3
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true