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

C20H21FN4O3S — CID 87956072

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

methyl 2-(4-fluorophenyl)-1-(3-methylsulfanyl-2H-pyrimidin-4-yl)-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazine-5-carboxylate (PubChem CID 87956072) has the molecular formula C20H21FN4O3S and a molecular weight of 416.48 g/mol. Its IUPAC name is methyl 2-(4-fluorophenyl)-1-(3-methylsulfanyl-2H-pyrimidin-4-yl)-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazine-5-carboxylate.

Molecular Properties

• Compound Name: methyl 2-(4-fluorophenyl)-1-(3-methylsulfanyl-2H-pyrimidin-4-yl)-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazine-5-carboxylate
• PubChem CID: 87956072
• Molecular Formula: C20H21FN4O3S
• Molecular Weight: 416.48 g/mol
• Exact Mass: 416.13
• IUPAC Name: methyl 2-(4-fluorophenyl)-1-(3-methylsulfanyl-2H-pyrimidin-4-yl)-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazine-5-carboxylate
• SMILES: COC(=O)C1CCCn2c(C3=CC=NCN3SC)c(-c3ccc(F)cc3)c(=O)n21
• InChI: InChI=1S/C20H21FN4O3S/c1-28-20(27)16-4-3-11-23-18(15-9-10-22-12-24(15)29-2)17(19(26)25(16)23)13-5-7-14(21)8-6-13/h5-10,16H,3-4,11-12H2,1-2H3
• InChIKey: IFGZSQVGHUCNKD-UHFFFAOYSA-N
• XLogP: 2.93
• TPSA: 68.83 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.48
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-fluorophenyl)-1-(3-methylsulfanyl-2H-pyrimidin-4-yl)-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazine-5-carboxylate?

The IUPAC name of methyl 2-(4-fluorophenyl)-1-(3-methylsulfanyl-2H-pyrimidin-4-yl)-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazine-5-carboxylate (CID 87956072) is methyl 2-(4-fluorophenyl)-1-(3-methylsulfanyl-2H-pyrimidin-4-yl)-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazine-5-carboxylate.

What is the SMILES notation for methyl 2-(4-fluorophenyl)-1-(3-methylsulfanyl-2H-pyrimidin-4-yl)-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazine-5-carboxylate?

The canonical SMILES for methyl 2-(4-fluorophenyl)-1-(3-methylsulfanyl-2H-pyrimidin-4-yl)-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazine-5-carboxylate is COC(=O)C1CCCn2c(C3=CC=NCN3SC)c(-c3ccc(F)cc3)c(=O)n21.

What is the InChIKey of methyl 2-(4-fluorophenyl)-1-(3-methylsulfanyl-2H-pyrimidin-4-yl)-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazine-5-carboxylate?

The InChIKey is IFGZSQVGHUCNKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4O3S/c1-28-20(27)16-4-3-11-23-18(15-9-10-22-12-24(15)29-2)17(19(26)25(16)23)13-5-7-14(21)8-6-13/h5-10,16H,3-4,11-12H2,1-2H3.

What are the key properties of methyl 2-(4-fluorophenyl)-1-(3-methylsulfanyl-2H-pyrimidin-4-yl)-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazine-5-carboxylate?

methyl 2-(4-fluorophenyl)-1-(3-methylsulfanyl-2H-pyrimidin-4-yl)-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazine-5-carboxylate has a molecular weight of 416.48 g/mol, XLogP of 2.93, 4 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-(3-methylsulfanyl-2H-pyrimidin-4-yl)-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazine-5-carboxylate is sourced from PubChem (CID 87956072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).