methyl 2-(4-fluorophenyl)-1-oxo-3-(2-phenoxypyrimidin-4-yl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazine-5-carboxylate

C25H21FN4O4 — CID 23526880

IUPACmethyl 2-(4-fluorophenyl)-1-oxo-3-(2-phenoxypyrimidin-4-yl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazine-5-carboxylate
SMILESCOC(=O)C1CCCn2c(=O)c(-c3ccc(F)cc3)c(-c3ccnc(Oc4ccccc4)n3)n21
InChIInChI=1S/C25H21FN4O4/c1-33-24(32)20-8-5-15-29-23(31)21(16-9-11-17(26)12-10-16)22(30(20)29)19-13-14-27-25(28-19)34-18-6-3-2-4-7-18/h2-4,6-7,9-14,20H,5,8,15H2,1H3
InChIKeyYCFUJZVBGNMBMP-UHFFFAOYSA-N
MW460.47 g/mol
LogP4.21
Rot. Bonds5

About methyl 2-(4-fluorophenyl)-1-oxo-3-(2-phenoxypyrimidin-4-yl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazine-5-carboxylate

methyl 2-(4-fluorophenyl)-1-oxo-3-(2-phenoxypyrimidin-4-yl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazine-5-carboxylate (PubChem CID 23526880) has the molecular formula C25H21FN4O4 and a molecular weight of 460.47 g/mol. Its IUPAC name is methyl 2-(4-fluorophenyl)-1-oxo-3-(2-phenoxypyrimidin-4-yl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazine-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-(4-fluorophenyl)-1-oxo-3-(2-phenoxypyrimidin-4-yl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazine-5-carboxylate
PubChem CID23526880
Molecular FormulaC25H21FN4O4
Molecular Weight460.47 g/mol
Exact Mass460.15
IUPAC Namemethyl 2-(4-fluorophenyl)-1-oxo-3-(2-phenoxypyrimidin-4-yl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazine-5-carboxylate
SMILESCOC(=O)C1CCCn2c(=O)c(-c3ccc(F)cc3)c(-c3ccnc(Oc4ccccc4)n3)n21
InChIInChI=1S/C25H21FN4O4/c1-33-24(32)20-8-5-15-29-23(31)21(16-9-11-17(26)12-10-16)22(30(20)29)19-13-14-27-25(28-19)34-18-6-3-2-4-7-18/h2-4,6-7,9-14,20H,5,8,15H2,1H3
InChIKeyYCFUJZVBGNMBMP-UHFFFAOYSA-N
XLogP4.21
TPSA88.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.47
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-fluorophenyl)-1-oxo-3-(2-phenoxypyrimidin-4-yl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazine-5-carboxylate?
The IUPAC name of methyl 2-(4-fluorophenyl)-1-oxo-3-(2-phenoxypyrimidin-4-yl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazine-5-carboxylate (CID 23526880) is methyl 2-(4-fluorophenyl)-1-oxo-3-(2-phenoxypyrimidin-4-yl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazine-5-carboxylate.
What is the SMILES notation for methyl 2-(4-fluorophenyl)-1-oxo-3-(2-phenoxypyrimidin-4-yl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazine-5-carboxylate?
The canonical SMILES for methyl 2-(4-fluorophenyl)-1-oxo-3-(2-phenoxypyrimidin-4-yl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazine-5-carboxylate is COC(=O)C1CCCn2c(=O)c(-c3ccc(F)cc3)c(-c3ccnc(Oc4ccccc4)n3)n21.
What is the InChIKey of methyl 2-(4-fluorophenyl)-1-oxo-3-(2-phenoxypyrimidin-4-yl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazine-5-carboxylate?
The InChIKey is YCFUJZVBGNMBMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN4O4/c1-33-24(32)20-8-5-15-29-23(31)21(16-9-11-17(26)12-10-16)22(30(20)29)19-13-14-27-25(28-19)34-18-6-3-2-4-7-18/h2-4,6-7,9-14,20H,5,8,15H2,1H3.
What are the key properties of methyl 2-(4-fluorophenyl)-1-oxo-3-(2-phenoxypyrimidin-4-yl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazine-5-carboxylate?
methyl 2-(4-fluorophenyl)-1-oxo-3-(2-phenoxypyrimidin-4-yl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazine-5-carboxylate has a molecular weight of 460.47 g/mol, XLogP of 4.21, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-fluorophenyl)-1-oxo-3-(2-phenoxypyrimidin-4-yl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazine-5-carboxylate is sourced from PubChem (CID 23526880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).