1-(3-chlorophenyl)-4-cyclopropyl-1H,6H,7H-pyrazolo[3,4-d]pyridazin-7-one

• ChemBase ID: 115490
• Molecular Formular: C14H11ClN4O
• Molecular Mass: 286.71634
• Monoisotopic Mass: 286.06213867
• SMILES: c12c(n(nc2)c2cc(Cl)ccc2)c(=O)[nH]nc1C1CC1
• Canonical SMILES: Clc1cccc(c1)n1ncc2c1c(=O)[nH]nc2C1CC1
• InChI: InChI=1S/C14H11ClN4O/c15-9-2-1-3-10(6-9)19-13-11(7-16-19)12(8-4-5-8)17-18-14(13)20/h1-3,6-8H,4-5H2,(H,18,20)
• InChIKey: PQZPOQRICOBENR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-chlorophenyl)-4-cyclopropyl-1H,6H,7H-pyrazolo[3,4-d]pyridazin-7-one
• IUPAC Traditional name: 1-(3-chlorophenyl)-4-cyclopropyl-6H-pyrazolo[3,4-d]pyridazin-7-one
• Synonyms: 1-(3-chlorophenyl)-4-cyclopropyl-1,6-dihydro-7H-pyrazolo[3,4-d]pyridazin-7-one

Database IDs

• MDL Number: MFCD11986573
• PubChem SID: 162100479
• PubChem CID: 33677497

CALCULATED PROPERTIES

• Acid pKa: 10.795955
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2246926
• LogD (pH = 7.4): 2.22454
• Log P: 2.2246947
• Molar Refractivity: 76.4395 cm^3
• Polarizability: 28.760324 Å^3
• Polar Surface Area: 59.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.61553

Product Information

• Purity: 95+%