2-[3-(2,4-difluorophenyl)-4-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-1-yl]ethanol;2-[3-(2,4-difluorophenyl)-4-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-1-yl]ethyl methanesulfonate

C39H38F4N12O4S — CID 158883944

About 2-[3-(2,4-difluorophenyl)-4-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-1-yl]ethanol;2-[3-(2,4-difluorophenyl)-4-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-1-yl]ethyl methanesulfonate

2-[3-(2,4-difluorophenyl)-4-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-1-yl]ethanol;2-[3-(2,4-difluorophenyl)-4-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-1-yl]ethyl methanesulfonate (PubChem CID 158883944) has the molecular formula C39H38F4N12O4S and a molecular weight of 846.87 g/mol. Its IUPAC name is 2-[3-(2,4-difluorophenyl)-4-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-1-yl]ethanol;2-[3-(2,4-difluorophenyl)-4-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-1-yl]ethyl methanesulfonate.

Molecular Properties

• Compound Name: 2-[3-(2,4-difluorophenyl)-4-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-1-yl]ethanol;2-[3-(2,4-difluorophenyl)-4-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-1-yl]ethyl methanesulfonate
• PubChem CID: 158883944
• Molecular Formula: C39H38F4N12O4S
• Molecular Weight: 846.87 g/mol
• Exact Mass: 846.28
• IUPAC Name: 2-[3-(2,4-difluorophenyl)-4-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-1-yl]ethanol;2-[3-(2,4-difluorophenyl)-4-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-1-yl]ethyl methanesulfonate
• SMILES: CC(C)c1nnc2ccc(-c3cn(CCO)nc3-c3ccc(F)cc3F)nn12.CC(C)c1nnc2ccc(-c3cn(CCOS(C)(=O)=O)nc3-c3ccc(F)cc3F)nn12
• InChI: InChI=1S/C20H20F2N6O3S.C19H18F2N6O/c1-12(2)20-24-23-18-7-6-17(25-28(18)20)15-11-27(8-9-31-32(3,29)30)26-19(15)14-5-4-13(21)10-16(14)22;1-11(2)19-23-22-17-6-5-16(24-27(17)19)14-10-26(7-8-28)25-18(14)13-4-3-12(20)9-15(13)21/h4-7,10-12H,8-9H2,1-3H3;3-6,9-11,28H,7-8H2,1-2H3
• InChIKey: JDJMDTUYFZTHPZ-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 185.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	846.87
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,4-difluorophenyl)-4-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-1-yl]ethanol;2-[3-(2,4-difluorophenyl)-4-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-1-yl]ethyl methanesulfonate?

The IUPAC name of 2-[3-(2,4-difluorophenyl)-4-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-1-yl]ethanol;2-[3-(2,4-difluorophenyl)-4-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-1-yl]ethyl methanesulfonate (CID 158883944) is 2-[3-(2,4-difluorophenyl)-4-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-1-yl]ethanol;2-[3-(2,4-difluorophenyl)-4-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-1-yl]ethyl methanesulfonate.

What is the SMILES notation for 2-[3-(2,4-difluorophenyl)-4-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-1-yl]ethanol;2-[3-(2,4-difluorophenyl)-4-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-1-yl]ethyl methanesulfonate?

The canonical SMILES for 2-[3-(2,4-difluorophenyl)-4-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-1-yl]ethanol;2-[3-(2,4-difluorophenyl)-4-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-1-yl]ethyl methanesulfonate is CC(C)c1nnc2ccc(-c3cn(CCO)nc3-c3ccc(F)cc3F)nn12.CC(C)c1nnc2ccc(-c3cn(CCOS(C)(=O)=O)nc3-c3ccc(F)cc3F)nn12.

What is the InChIKey of 2-[3-(2,4-difluorophenyl)-4-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-1-yl]ethanol;2-[3-(2,4-difluorophenyl)-4-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-1-yl]ethyl methanesulfonate?

The InChIKey is JDJMDTUYFZTHPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2N6O3S.C19H18F2N6O/c1-12(2)20-24-23-18-7-6-17(25-28(18)20)15-11-27(8-9-31-32(3,29)30)26-19(15)14-5-4-13(21)10-16(14)22;1-11(2)19-23-22-17-6-5-16(24-27(17)19)14-10-26(7-8-28)25-18(14)13-4-3-12(20)9-15(13)21/h4-7,10-12H,8-9H2,1-3H3;3-6,9-11,28H,7-8H2,1-2H3.

What are the key properties of 2-[3-(2,4-difluorophenyl)-4-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-1-yl]ethanol;2-[3-(2,4-difluorophenyl)-4-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-1-yl]ethyl methanesulfonate?

2-[3-(2,4-difluorophenyl)-4-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-1-yl]ethanol;2-[3-(2,4-difluorophenyl)-4-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-1-yl]ethyl methanesulfonate has a molecular weight of 846.87 g/mol, XLogP of 6.08, 12 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(2,4-difluorophenyl)-4-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-1-yl]ethanol;2-[3-(2,4-difluorophenyl)-4-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-1-yl]ethyl methanesulfonate is sourced from PubChem (CID 158883944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).