2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-1-(3,3-difluoroazetidin-1-yl)ethanone;2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-1-[(3R)-3-fluoropyrrolidin-1-yl]ethanone;2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-1-[(3S)-3-fluoropyrrolidin-1-yl]ethanone;1-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)propan-2-ol

C88H71Cl4F4N19O4 — CID 158500737

About 2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-1-(3,3-difluoroazetidin-1-yl)ethanone;2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-1-[(3R)-3-fluoropyrrolidin-1-yl]ethanone;2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-1-[(3S)-3-fluoropyrrolidin-1-yl]ethanone;1-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)propan-2-ol

2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-1-(3,3-difluoroazetidin-1-yl)ethanone;2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-1-[(3R)-3-fluoropyrrolidin-1-yl]ethanone;2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-1-[(3S)-3-fluoropyrrolidin-1-yl]ethanone;1-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)propan-2-ol (PubChem CID 158500737) has the molecular formula C88H71Cl4F4N19O4 and a molecular weight of 1676.47 g/mol. Its IUPAC name is 2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-1-(3,3-difluoroazetidin-1-yl)ethanone;2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-1-[(3R)-3-fluoropyrrolidin-1-yl]ethanone;2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-1-[(3S)-3-fluoropyrrolidin-1-yl]ethanone;1-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)propan-2-ol.

Molecular Properties

• Compound Name: 2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-1-(3,3-difluoroazetidin-1-yl)ethanone;2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-1-[(3R)-3-fluoropyrrolidin-1-yl]ethanone;2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-1-[(3S)-3-fluoropyrrolidin-1-yl]ethanone;1-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)propan-2-ol
• PubChem CID: 158500737
• Molecular Formula: C88H71Cl4F4N19O4
• Molecular Weight: 1676.47 g/mol
• Exact Mass: 1673.46
• IUPAC Name: 2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-1-(3,3-difluoroazetidin-1-yl)ethanone;2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-1-[(3R)-3-fluoropyrrolidin-1-yl]ethanone;2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-1-[(3S)-3-fluoropyrrolidin-1-yl]ethanone;1-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)propan-2-ol
• SMILES: CC(O)Cn1nc(-c2ccccc2)c2c(Cl)c(-c3ccccc3)nnc21.O=C(Cn1nc(-c2ccccc2)c2c(Cl)c(-c3ccccc3)nnc21)N1CC(F)(F)C1.O=C(Cn1nc(-c2ccccc2)c2c(Cl)c(-c3ccccc3)nnc21)N1CC[C@@H](F)C1.O=C(Cn1nc(-c2ccccc2)c2c(Cl)c(-c3ccccc3)nnc21)N1CC[C@H](F)C1
• InChI: InChI=1S/2C23H19ClFN5O.C22H16ClF2N5O.C20H17ClN4O/c2*24-20-19-21(15-7-3-1-4-8-15)28-30(14-18(31)29-12-11-17(25)13-29)23(19)27-26-22(20)16-9-5-2-6-10-16;23-18-17-19(14-7-3-1-4-8-14)28-30(11-16(31)29-12-22(24,25)13-29)21(17)27-26-20(18)15-9-5-2-6-10-15;1-13(26)12-25-20-16(18(24-25)14-8-4-2-5-9-14)17(21)19(22-23-20)15-10-6-3-7-11-15/h2*1-10,17H,11-14H2;1-10H,11-13H2;2-11,13,26H,12H2,1H3/t2*17-;;/m10../s1
• InChIKey: HJVYEXCPJIAXNF-LEFSJLFRSA-N
• XLogP: 17.25
• TPSA: 255.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 20
• Rotatable Bonds: 16
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1676.47
LogP ≤ 5	17.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-1-(3,3-difluoroazetidin-1-yl)ethanone;2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-1-[(3R)-3-fluoropyrrolidin-1-yl]ethanone;2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-1-[(3S)-3-fluoropyrrolidin-1-yl]ethanone;1-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)propan-2-ol?

The IUPAC name of 2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-1-(3,3-difluoroazetidin-1-yl)ethanone;2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-1-[(3R)-3-fluoropyrrolidin-1-yl]ethanone;2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-1-[(3S)-3-fluoropyrrolidin-1-yl]ethanone;1-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)propan-2-ol (CID 158500737) is 2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-1-(3,3-difluoroazetidin-1-yl)ethanone;2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-1-[(3R)-3-fluoropyrrolidin-1-yl]ethanone;2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-1-[(3S)-3-fluoropyrrolidin-1-yl]ethanone;1-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)propan-2-ol.

What is the SMILES notation for 2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-1-(3,3-difluoroazetidin-1-yl)ethanone;2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-1-[(3R)-3-fluoropyrrolidin-1-yl]ethanone;2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-1-[(3S)-3-fluoropyrrolidin-1-yl]ethanone;1-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)propan-2-ol?

The canonical SMILES for 2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-1-(3,3-difluoroazetidin-1-yl)ethanone;2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-1-[(3R)-3-fluoropyrrolidin-1-yl]ethanone;2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-1-[(3S)-3-fluoropyrrolidin-1-yl]ethanone;1-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)propan-2-ol is CC(O)Cn1nc(-c2ccccc2)c2c(Cl)c(-c3ccccc3)nnc21.O=C(Cn1nc(-c2ccccc2)c2c(Cl)c(-c3ccccc3)nnc21)N1CC(F)(F)C1.O=C(Cn1nc(-c2ccccc2)c2c(Cl)c(-c3ccccc3)nnc21)N1CC[C@@H](F)C1.O=C(Cn1nc(-c2ccccc2)c2c(Cl)c(-c3ccccc3)nnc21)N1CC[C@H](F)C1.

What is the InChIKey of 2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-1-(3,3-difluoroazetidin-1-yl)ethanone;2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-1-[(3R)-3-fluoropyrrolidin-1-yl]ethanone;2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-1-[(3S)-3-fluoropyrrolidin-1-yl]ethanone;1-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)propan-2-ol?

The InChIKey is HJVYEXCPJIAXNF-LEFSJLFRSA-N. The full InChI is InChI=1S/2C23H19ClFN5O.C22H16ClF2N5O.C20H17ClN4O/c2*24-20-19-21(15-7-3-1-4-8-15)28-30(14-18(31)29-12-11-17(25)13-29)23(19)27-26-22(20)16-9-5-2-6-10-16;23-18-17-19(14-7-3-1-4-8-14)28-30(11-16(31)29-12-22(24,25)13-29)21(17)27-26-20(18)15-9-5-2-6-10-15;1-13(26)12-25-20-16(18(24-25)14-8-4-2-5-9-14)17(21)19(22-23-20)15-10-6-3-7-11-15/h2*1-10,17H,11-14H2;1-10H,11-13H2;2-11,13,26H,12H2,1H3/t2*17-;;/m10../s1.

What are the key properties of 2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-1-(3,3-difluoroazetidin-1-yl)ethanone;2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-1-[(3R)-3-fluoropyrrolidin-1-yl]ethanone;2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-1-[(3S)-3-fluoropyrrolidin-1-yl]ethanone;1-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)propan-2-ol?

2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-1-(3,3-difluoroazetidin-1-yl)ethanone;2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-1-[(3R)-3-fluoropyrrolidin-1-yl]ethanone;2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-1-[(3S)-3-fluoropyrrolidin-1-yl]ethanone;1-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)propan-2-ol has a molecular weight of 1676.47 g/mol, XLogP of 17.25, 16 rotatable bonds, 1 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-1-(3,3-difluoroazetidin-1-yl)ethanone;2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-1-[(3R)-3-fluoropyrrolidin-1-yl]ethanone;2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-1-[(3S)-3-fluoropyrrolidin-1-yl]ethanone;1-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)propan-2-ol is sourced from PubChem (CID 158500737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).