5-(2-hydroxyphenyl)-3-propyl-1H,6H,7H-pyrazolo[4,3-d]pyrimidin-7-one

• ChemBase ID: 171084
• Molecular Formular: C14H14N4O2
• Molecular Mass: 270.28656
• Monoisotopic Mass: 270.11167571
• SMILES: c1cccc(c1O)c1nc2c(c(=O)[nH]1)[nH]nc2CCC
• Canonical SMILES: CCCc1n[nH]c2c1nc([nH]c2=O)c1ccccc1O
• InChI: InChI=1S/C14H14N4O2/c1-2-5-9-11-12(18-17-9)14(20)16-13(15-11)8-6-3-4-7-10(8)19/h3-4,6-7,19H,2,5H2,1H3,(H,17,18)(H,15,16,20)
• InChIKey: UFCUZXFJQDYYRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-hydroxyphenyl)-3-propyl-1H,6H,7H-pyrazolo[4,3-d]pyrimidin-7-one
• IUPAC Traditional name: 5-(2-hydroxyphenyl)-3-propyl-1H,6H-pyrazolo[4,3-d]pyrimidin-7-one
• Synonyms: 5-(2-Hydroxyphenyl)-1,6-dihydro-3-propyl-7H-pyrazolo[4,3-d]pyrimidin-7-one; 1,6-Dihydro-5-(2-hydroxyphenyl)-3-propyl-7H-pyrazolo[4,3-d]pyrimidin-7-one; 5-(2-Hydroxyphenyl)-3-propyl-1,6-dihydro-7H-pyrazolo[4,3-d]pyrimidin-7-one

Database IDs

• CAS Number: 1159977-45-3
• PubChem SID: 164226994
• PubChem CID: 44297032

CALCULATED PROPERTIES

• Acid pKa: 8.431803
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.8242183
• LogD (pH = 7.4): 1.7868292
• Log P: 1.8247094
• Molar Refractivity: 77.4256 cm^3
• Polarizability: 27.459688 Å^3
• Polar Surface Area: 90.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMF; DMSO
• Apperance: Off-White Solid