(1R)-8-[2-(4-acetylpiperazin-1-yl)pyrimidin-5-yl]-1-[2-(difluoromethoxy)phenyl]-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one

C27H26F2N6O3 — CID 122617248

About (1R)-8-[2-(4-acetylpiperazin-1-yl)pyrimidin-5-yl]-1-[2-(difluoromethoxy)phenyl]-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one

(1R)-8-[2-(4-acetylpiperazin-1-yl)pyrimidin-5-yl]-1-[2-(difluoromethoxy)phenyl]-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one (PubChem CID 122617248) has the molecular formula C27H26F2N6O3 and a molecular weight of 520.54 g/mol. Its IUPAC name is (1R)-8-[2-(4-acetylpiperazin-1-yl)pyrimidin-5-yl]-1-[2-(difluoromethoxy)phenyl]-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one.

Molecular Properties

• Compound Name: (1R)-8-[2-(4-acetylpiperazin-1-yl)pyrimidin-5-yl]-1-[2-(difluoromethoxy)phenyl]-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one
• PubChem CID: 122617248
• Molecular Formula: C27H26F2N6O3
• Molecular Weight: 520.54 g/mol
• Exact Mass: 520.20
• IUPAC Name: (1R)-8-[2-(4-acetylpiperazin-1-yl)pyrimidin-5-yl]-1-[2-(difluoromethoxy)phenyl]-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one
• SMILES: CC(=O)N1CCN(c2ncc(-c3ccc4c(=O)n5n(c4c3)[C@@H](c3ccccc3OC(F)F)CC5)cn2)CC1
• InChI: InChI=1S/C27H26F2N6O3/c1-17(36)32-10-12-33(13-11-32)27-30-15-19(16-31-27)18-6-7-21-23(14-18)35-22(8-9-34(35)25(21)37)20-4-2-3-5-24(20)38-26(28)29/h2-7,14-16,22,26H,8-13H2,1H3/t22-/m1/s1
• InChIKey: UOJLZHQRDCVRDB-JOCHJYFZSA-N
• XLogP: 3.52
• TPSA: 85.49 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.54
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (1R)-8-[2-(4-acetylpiperazin-1-yl)pyrimidin-5-yl]-1-[2-(difluoromethoxy)phenyl]-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one?

The IUPAC name of (1R)-8-[2-(4-acetylpiperazin-1-yl)pyrimidin-5-yl]-1-[2-(difluoromethoxy)phenyl]-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one (CID 122617248) is (1R)-8-[2-(4-acetylpiperazin-1-yl)pyrimidin-5-yl]-1-[2-(difluoromethoxy)phenyl]-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one.

What is the SMILES notation for (1R)-8-[2-(4-acetylpiperazin-1-yl)pyrimidin-5-yl]-1-[2-(difluoromethoxy)phenyl]-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one?

The canonical SMILES for (1R)-8-[2-(4-acetylpiperazin-1-yl)pyrimidin-5-yl]-1-[2-(difluoromethoxy)phenyl]-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one is CC(=O)N1CCN(c2ncc(-c3ccc4c(=O)n5n(c4c3)[C@@H](c3ccccc3OC(F)F)CC5)cn2)CC1.

What is the InChIKey of (1R)-8-[2-(4-acetylpiperazin-1-yl)pyrimidin-5-yl]-1-[2-(difluoromethoxy)phenyl]-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one?

The InChIKey is UOJLZHQRDCVRDB-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H26F2N6O3/c1-17(36)32-10-12-33(13-11-32)27-30-15-19(16-31-27)18-6-7-21-23(14-18)35-22(8-9-34(35)25(21)37)20-4-2-3-5-24(20)38-26(28)29/h2-7,14-16,22,26H,8-13H2,1H3/t22-/m1/s1.

What are the key properties of (1R)-8-[2-(4-acetylpiperazin-1-yl)pyrimidin-5-yl]-1-[2-(difluoromethoxy)phenyl]-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one?

(1R)-8-[2-(4-acetylpiperazin-1-yl)pyrimidin-5-yl]-1-[2-(difluoromethoxy)phenyl]-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one has a molecular weight of 520.54 g/mol, XLogP of 3.52, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-8-[2-(4-acetylpiperazin-1-yl)pyrimidin-5-yl]-1-[2-(difluoromethoxy)phenyl]-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one is sourced from PubChem (CID 122617248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).