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

C27H26F2N6O5 — CID 122617197

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

(1R)-1-[2-(difluoromethoxy)phenyl]-8-[2-[(3R)-3-hydroxy-4-(2-hydroxyacetyl)piperazin-1-yl]pyrimidin-5-yl]-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one (PubChem CID 122617197) has the molecular formula C27H26F2N6O5 and a molecular weight of 552.54 g/mol. Its IUPAC name is (1R)-1-[2-(difluoromethoxy)phenyl]-8-[2-[(3R)-3-hydroxy-4-(2-hydroxyacetyl)piperazin-1-yl]pyrimidin-5-yl]-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one.

Molecular Properties

• Compound Name: (1R)-1-[2-(difluoromethoxy)phenyl]-8-[2-[(3R)-3-hydroxy-4-(2-hydroxyacetyl)piperazin-1-yl]pyrimidin-5-yl]-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one
• PubChem CID: 122617197
• Molecular Formula: C27H26F2N6O5
• Molecular Weight: 552.54 g/mol
• Exact Mass: 552.19
• IUPAC Name: (1R)-1-[2-(difluoromethoxy)phenyl]-8-[2-[(3R)-3-hydroxy-4-(2-hydroxyacetyl)piperazin-1-yl]pyrimidin-5-yl]-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one
• SMILES: O=C(CO)N1CCN(c2ncc(-c3ccc4c(=O)n5n(c4c3)[C@@H](c3ccccc3OC(F)F)CC5)cn2)C[C@H]1O
• InChI: InChI=1S/C27H26F2N6O5/c28-26(29)40-22-4-2-1-3-18(22)20-7-8-34-25(39)19-6-5-16(11-21(19)35(20)34)17-12-30-27(31-13-17)32-9-10-33(23(37)14-32)24(38)15-36/h1-6,11-13,20,23,26,36-37H,7-10,14-15H2/t20-,23-/m1/s1
• InChIKey: NOZDFDXOZIZIRU-NFBKMPQASA-N
• XLogP: 1.81
• TPSA: 125.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.54
LogP ≤ 5	1.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of (1R)-1-[2-(difluoromethoxy)phenyl]-8-[2-[(3R)-3-hydroxy-4-(2-hydroxyacetyl)piperazin-1-yl]pyrimidin-5-yl]-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one (CID 122617197) is (1R)-1-[2-(difluoromethoxy)phenyl]-8-[2-[(3R)-3-hydroxy-4-(2-hydroxyacetyl)piperazin-1-yl]pyrimidin-5-yl]-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one.

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

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

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

The InChIKey is NOZDFDXOZIZIRU-NFBKMPQASA-N. The full InChI is InChI=1S/C27H26F2N6O5/c28-26(29)40-22-4-2-1-3-18(22)20-7-8-34-25(39)19-6-5-16(11-21(19)35(20)34)17-12-30-27(31-13-17)32-9-10-33(23(37)14-32)24(38)15-36/h1-6,11-13,20,23,26,36-37H,7-10,14-15H2/t20-,23-/m1/s1.

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

(1R)-1-[2-(difluoromethoxy)phenyl]-8-[2-[(3R)-3-hydroxy-4-(2-hydroxyacetyl)piperazin-1-yl]pyrimidin-5-yl]-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one has a molecular weight of 552.54 g/mol, XLogP of 1.81, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-1-[2-(difluoromethoxy)phenyl]-8-[2-[(3R)-3-hydroxy-4-(2-hydroxyacetyl)piperazin-1-yl]pyrimidin-5-yl]-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one is sourced from PubChem (CID 122617197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).