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

C19H19FN4O3S — CID 87955999

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

2-(4-fluorophenyl)-1-(3-methylsulfanyl-4H-pyrimidin-4-yl)-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazine-5-carboxylic acid (PubChem CID 87955999) has the molecular formula C19H19FN4O3S and a molecular weight of 402.45 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-1-(3-methylsulfanyl-4H-pyrimidin-4-yl)-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazine-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-(4-fluorophenyl)-1-(3-methylsulfanyl-4H-pyrimidin-4-yl)-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazine-5-carboxylic acid
• PubChem CID: 87955999
• Molecular Formula: C19H19FN4O3S
• Molecular Weight: 402.45 g/mol
• Exact Mass: 402.12
• IUPAC Name: 2-(4-fluorophenyl)-1-(3-methylsulfanyl-4H-pyrimidin-4-yl)-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazine-5-carboxylic acid
• SMILES: CSN1C=NC=CC1c1c(-c2ccc(F)cc2)c(=O)n2n1CCCC2C(=O)O
• InChI: InChI=1S/C19H19FN4O3S/c1-28-23-11-21-9-8-14(23)17-16(12-4-6-13(20)7-5-12)18(25)24-15(19(26)27)3-2-10-22(17)24/h4-9,11,14-15H,2-3,10H2,1H3,(H,26,27)
• InChIKey: OENOJYFEXUAAOI-UHFFFAOYSA-N
• XLogP: 3.05
• TPSA: 79.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	402.45
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-(4-fluorophenyl)-1-(3-methylsulfanyl-4H-pyrimidin-4-yl)-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazine-5-carboxylic acid (CID 87955999) is 2-(4-fluorophenyl)-1-(3-methylsulfanyl-4H-pyrimidin-4-yl)-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazine-5-carboxylic acid.

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

The canonical SMILES for 2-(4-fluorophenyl)-1-(3-methylsulfanyl-4H-pyrimidin-4-yl)-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazine-5-carboxylic acid is CSN1C=NC=CC1c1c(-c2ccc(F)cc2)c(=O)n2n1CCCC2C(=O)O.

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

The InChIKey is OENOJYFEXUAAOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN4O3S/c1-28-23-11-21-9-8-14(23)17-16(12-4-6-13(20)7-5-12)18(25)24-15(19(26)27)3-2-10-22(17)24/h4-9,11,14-15H,2-3,10H2,1H3,(H,26,27).

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

2-(4-fluorophenyl)-1-(3-methylsulfanyl-4H-pyrimidin-4-yl)-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazine-5-carboxylic acid has a molecular weight of 402.45 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-fluorophenyl)-1-(3-methylsulfanyl-4H-pyrimidin-4-yl)-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazine-5-carboxylic acid is sourced from PubChem (CID 87955999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).