2-(2,2-difluoroethoxy)-7-(oxan-2-yl)-8-[(3E,5Z)-5,6,7-trifluorohepta-1,3,5-trien-3-yl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one

C19H19F5N4O3 — CID 171806586

About 2-(2,2-difluoroethoxy)-7-(oxan-2-yl)-8-[(3E,5Z)-5,6,7-trifluorohepta-1,3,5-trien-3-yl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one

2-(2,2-difluoroethoxy)-7-(oxan-2-yl)-8-[(3E,5Z)-5,6,7-trifluorohepta-1,3,5-trien-3-yl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one (PubChem CID 171806586) has the molecular formula C19H19F5N4O3 and a molecular weight of 446.38 g/mol. Its IUPAC name is 2-(2,2-difluoroethoxy)-7-(oxan-2-yl)-8-[(3E,5Z)-5,6,7-trifluorohepta-1,3,5-trien-3-yl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one.

Molecular Properties

• Compound Name: 2-(2,2-difluoroethoxy)-7-(oxan-2-yl)-8-[(3E,5Z)-5,6,7-trifluorohepta-1,3,5-trien-3-yl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
• PubChem CID: 171806586
• Molecular Formula: C19H19F5N4O3
• Molecular Weight: 446.38 g/mol
• Exact Mass: 446.14
• IUPAC Name: 2-(2,2-difluoroethoxy)-7-(oxan-2-yl)-8-[(3E,5Z)-5,6,7-trifluorohepta-1,3,5-trien-3-yl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
• SMILES: C=C/C(=C\C(F)=C(\F)CF)c1c(C2CCCCO2)nn2c(=O)[nH]c(OCC(F)F)nc12
• InChI: InChI=1S/C19H19F5N4O3/c1-2-10(7-11(21)12(22)8-20)15-16(13-5-3-4-6-30-13)27-28-17(15)25-18(26-19(28)29)31-9-14(23)24/h2,7,13-14H,1,3-6,8-9H2,(H,25,26,29)/b10-7+,12-11-
• InChIKey: BJAXKINRUQUPIZ-GRHXWORQSA-N
• XLogP: 3.99
• TPSA: 81.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.38
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-difluoroethoxy)-7-(oxan-2-yl)-8-[(3E,5Z)-5,6,7-trifluorohepta-1,3,5-trien-3-yl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?

The IUPAC name of 2-(2,2-difluoroethoxy)-7-(oxan-2-yl)-8-[(3E,5Z)-5,6,7-trifluorohepta-1,3,5-trien-3-yl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one (CID 171806586) is 2-(2,2-difluoroethoxy)-7-(oxan-2-yl)-8-[(3E,5Z)-5,6,7-trifluorohepta-1,3,5-trien-3-yl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one.

What is the SMILES notation for 2-(2,2-difluoroethoxy)-7-(oxan-2-yl)-8-[(3E,5Z)-5,6,7-trifluorohepta-1,3,5-trien-3-yl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?

The canonical SMILES for 2-(2,2-difluoroethoxy)-7-(oxan-2-yl)-8-[(3E,5Z)-5,6,7-trifluorohepta-1,3,5-trien-3-yl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one is C=C/C(=C\C(F)=C(\F)CF)c1c(C2CCCCO2)nn2c(=O)[nH]c(OCC(F)F)nc12.

What is the InChIKey of 2-(2,2-difluoroethoxy)-7-(oxan-2-yl)-8-[(3E,5Z)-5,6,7-trifluorohepta-1,3,5-trien-3-yl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?

The InChIKey is BJAXKINRUQUPIZ-GRHXWORQSA-N. The full InChI is InChI=1S/C19H19F5N4O3/c1-2-10(7-11(21)12(22)8-20)15-16(13-5-3-4-6-30-13)27-28-17(15)25-18(26-19(28)29)31-9-14(23)24/h2,7,13-14H,1,3-6,8-9H2,(H,25,26,29)/b10-7+,12-11-.

What are the key properties of 2-(2,2-difluoroethoxy)-7-(oxan-2-yl)-8-[(3E,5Z)-5,6,7-trifluorohepta-1,3,5-trien-3-yl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?

2-(2,2-difluoroethoxy)-7-(oxan-2-yl)-8-[(3E,5Z)-5,6,7-trifluorohepta-1,3,5-trien-3-yl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one has a molecular weight of 446.38 g/mol, XLogP of 3.99, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,2-difluoroethoxy)-7-(oxan-2-yl)-8-[(3E,5Z)-5,6,7-trifluorohepta-1,3,5-trien-3-yl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one is sourced from PubChem (CID 171806586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).