2'-(4-fluorophenyl)-1'-(2-phenoxypyrimidin-4-yl)spiro[1,3-dioxane-2,6'-5,7-dihydropyrazolo[1,2-a]pyrazole]-3'-one

C25H21FN4O4 — CID 10298242

IUPAC2'-(4-fluorophenyl)-1'-(2-phenoxypyrimidin-4-yl)spiro[1,3-dioxane-2,6'-5,7-dihydropyrazolo[1,2-a]pyrazole]-3'-one
SMILESO=c1c(-c2ccc(F)cc2)c(-c2ccnc(Oc3ccccc3)n2)n2n1CC1(C2)OCCCO1
InChIInChI=1S/C25H21FN4O4/c26-18-9-7-17(8-10-18)21-22(20-11-12-27-24(28-20)34-19-5-2-1-3-6-19)29-15-25(16-30(29)23(21)31)32-13-4-14-33-25/h1-3,5-12H,4,13-16H2
InChIKeyZYLLWDCXWVKGRV-UHFFFAOYSA-N
MW460.47 g/mol
LogP3.85
Rot. Bonds4

About 2'-(4-fluorophenyl)-1'-(2-phenoxypyrimidin-4-yl)spiro[1,3-dioxane-2,6'-5,7-dihydropyrazolo[1,2-a]pyrazole]-3'-one

2'-(4-fluorophenyl)-1'-(2-phenoxypyrimidin-4-yl)spiro[1,3-dioxane-2,6'-5,7-dihydropyrazolo[1,2-a]pyrazole]-3'-one (PubChem CID 10298242) has the molecular formula C25H21FN4O4 and a molecular weight of 460.47 g/mol. Its IUPAC name is 2'-(4-fluorophenyl)-1'-(2-phenoxypyrimidin-4-yl)spiro[1,3-dioxane-2,6'-5,7-dihydropyrazolo[1,2-a]pyrazole]-3'-one.

Molecular Properties

Compound Name2'-(4-fluorophenyl)-1'-(2-phenoxypyrimidin-4-yl)spiro[1,3-dioxane-2,6'-5,7-dihydropyrazolo[1,2-a]pyrazole]-3'-one
PubChem CID10298242
Molecular FormulaC25H21FN4O4
Molecular Weight460.47 g/mol
Exact Mass460.15
IUPAC Name2'-(4-fluorophenyl)-1'-(2-phenoxypyrimidin-4-yl)spiro[1,3-dioxane-2,6'-5,7-dihydropyrazolo[1,2-a]pyrazole]-3'-one
SMILESO=c1c(-c2ccc(F)cc2)c(-c2ccnc(Oc3ccccc3)n2)n2n1CC1(C2)OCCCO1
InChIInChI=1S/C25H21FN4O4/c26-18-9-7-17(8-10-18)21-22(20-11-12-27-24(28-20)34-19-5-2-1-3-6-19)29-15-25(16-30(29)23(21)31)32-13-4-14-33-25/h1-3,5-12H,4,13-16H2
InChIKeyZYLLWDCXWVKGRV-UHFFFAOYSA-N
XLogP3.85
TPSA80.40 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.47
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2'-(4-fluorophenyl)-1'-(2-phenoxypyrimidin-4-yl)spiro[1,3-dioxane-2,6'-5,7-dihydropyrazolo[1,2-a]pyrazole]-3'-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2'-(4-fluorophenyl)-1'-(2-phenoxypyrimidin-4-yl)spiro[1,3-dioxane-2,6'-5,7-dihydropyrazolo[1,2-a]pyrazole]-3'-one?
The IUPAC name of 2'-(4-fluorophenyl)-1'-(2-phenoxypyrimidin-4-yl)spiro[1,3-dioxane-2,6'-5,7-dihydropyrazolo[1,2-a]pyrazole]-3'-one (CID 10298242) is 2'-(4-fluorophenyl)-1'-(2-phenoxypyrimidin-4-yl)spiro[1,3-dioxane-2,6'-5,7-dihydropyrazolo[1,2-a]pyrazole]-3'-one.
What is the SMILES notation for 2'-(4-fluorophenyl)-1'-(2-phenoxypyrimidin-4-yl)spiro[1,3-dioxane-2,6'-5,7-dihydropyrazolo[1,2-a]pyrazole]-3'-one?
The canonical SMILES for 2'-(4-fluorophenyl)-1'-(2-phenoxypyrimidin-4-yl)spiro[1,3-dioxane-2,6'-5,7-dihydropyrazolo[1,2-a]pyrazole]-3'-one is O=c1c(-c2ccc(F)cc2)c(-c2ccnc(Oc3ccccc3)n2)n2n1CC1(C2)OCCCO1.
What is the InChIKey of 2'-(4-fluorophenyl)-1'-(2-phenoxypyrimidin-4-yl)spiro[1,3-dioxane-2,6'-5,7-dihydropyrazolo[1,2-a]pyrazole]-3'-one?
The InChIKey is ZYLLWDCXWVKGRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN4O4/c26-18-9-7-17(8-10-18)21-22(20-11-12-27-24(28-20)34-19-5-2-1-3-6-19)29-15-25(16-30(29)23(21)31)32-13-4-14-33-25/h1-3,5-12H,4,13-16H2.
What are the key properties of 2'-(4-fluorophenyl)-1'-(2-phenoxypyrimidin-4-yl)spiro[1,3-dioxane-2,6'-5,7-dihydropyrazolo[1,2-a]pyrazole]-3'-one?
2'-(4-fluorophenyl)-1'-(2-phenoxypyrimidin-4-yl)spiro[1,3-dioxane-2,6'-5,7-dihydropyrazolo[1,2-a]pyrazole]-3'-one has a molecular weight of 460.47 g/mol, XLogP of 3.85, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-(4-fluorophenyl)-1'-(2-phenoxypyrimidin-4-yl)spiro[1,3-dioxane-2,6'-5,7-dihydropyrazolo[1,2-a]pyrazole]-3'-one is sourced from PubChem (CID 10298242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).