2-(2,2-difluoroethoxy)-7-(difluoromethyl)-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one

C14H7F7N4O2 — CID 171807155

IUPAC2-(2,2-difluoroethoxy)-7-(difluoromethyl)-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
SMILESO=c1[nH]c(OCC(F)F)nc2c(-c3cc(F)c(F)c(F)c3)c(C(F)F)nn12
InChIInChI=1S/C14H7F7N4O2/c15-5-1-4(2-6(16)9(5)19)8-10(11(20)21)24-25-12(8)22-13(23-14(25)26)27-3-7(17)18/h1-2,7,11H,3H2,(H,22,23,26)
InChIKeyLXSADWNUQJYPEF-UHFFFAOYSA-N
MW396.22 g/mol
LogP3.08
Rot. Bonds5

About 2-(2,2-difluoroethoxy)-7-(difluoromethyl)-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one

2-(2,2-difluoroethoxy)-7-(difluoromethyl)-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one (PubChem CID 171807155) has the molecular formula C14H7F7N4O2 and a molecular weight of 396.22 g/mol. Its IUPAC name is 2-(2,2-difluoroethoxy)-7-(difluoromethyl)-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one.

Molecular Properties

Compound Name2-(2,2-difluoroethoxy)-7-(difluoromethyl)-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
PubChem CID171807155
Molecular FormulaC14H7F7N4O2
Molecular Weight396.22 g/mol
Exact Mass396.05
IUPAC Name2-(2,2-difluoroethoxy)-7-(difluoromethyl)-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
SMILESO=c1[nH]c(OCC(F)F)nc2c(-c3cc(F)c(F)c(F)c3)c(C(F)F)nn12
InChIInChI=1S/C14H7F7N4O2/c15-5-1-4(2-6(16)9(5)19)8-10(11(20)21)24-25-12(8)22-13(23-14(25)26)27-3-7(17)18/h1-2,7,11H,3H2,(H,22,23,26)
InChIKeyLXSADWNUQJYPEF-UHFFFAOYSA-N
XLogP3.08
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.22
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2-difluoroethoxy)-7-(difluoromethyl)-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The IUPAC name of 2-(2,2-difluoroethoxy)-7-(difluoromethyl)-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one (CID 171807155) is 2-(2,2-difluoroethoxy)-7-(difluoromethyl)-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one.
What is the SMILES notation for 2-(2,2-difluoroethoxy)-7-(difluoromethyl)-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The canonical SMILES for 2-(2,2-difluoroethoxy)-7-(difluoromethyl)-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one is O=c1[nH]c(OCC(F)F)nc2c(-c3cc(F)c(F)c(F)c3)c(C(F)F)nn12.
What is the InChIKey of 2-(2,2-difluoroethoxy)-7-(difluoromethyl)-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The InChIKey is LXSADWNUQJYPEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7F7N4O2/c15-5-1-4(2-6(16)9(5)19)8-10(11(20)21)24-25-12(8)22-13(23-14(25)26)27-3-7(17)18/h1-2,7,11H,3H2,(H,22,23,26).
What are the key properties of 2-(2,2-difluoroethoxy)-7-(difluoromethyl)-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
2-(2,2-difluoroethoxy)-7-(difluoromethyl)-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one has a molecular weight of 396.22 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-difluoroethoxy)-7-(difluoromethyl)-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one is sourced from PubChem (CID 171807155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).