2-(2,2-difluoroethoxy)-8-(4-fluorophenyl)-7-(oxan-2-yl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one

C18H17F3N4O3 — CID 171806955

IUPAC2-(2,2-difluoroethoxy)-8-(4-fluorophenyl)-7-(oxan-2-yl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
SMILESO=c1[nH]c(OCC(F)F)nc2c(-c3ccc(F)cc3)c(C3CCCCO3)nn12
InChIInChI=1S/C18H17F3N4O3/c19-11-6-4-10(5-7-11)14-15(12-3-1-2-8-27-12)24-25-16(14)22-17(23-18(25)26)28-9-13(20)21/h4-7,12-13H,1-3,8-9H2,(H,22,23,26)
InChIKeyIPRHLWKHQRBREI-UHFFFAOYSA-N
MW394.35 g/mol
LogP3.11
Rot. Bonds5

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

2-(2,2-difluoroethoxy)-8-(4-fluorophenyl)-7-(oxan-2-yl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one (PubChem CID 171806955) has the molecular formula C18H17F3N4O3 and a molecular weight of 394.35 g/mol. Its IUPAC name is 2-(2,2-difluoroethoxy)-8-(4-fluorophenyl)-7-(oxan-2-yl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one.

Molecular Properties

Compound Name2-(2,2-difluoroethoxy)-8-(4-fluorophenyl)-7-(oxan-2-yl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
PubChem CID171806955
Molecular FormulaC18H17F3N4O3
Molecular Weight394.35 g/mol
Exact Mass394.13
IUPAC Name2-(2,2-difluoroethoxy)-8-(4-fluorophenyl)-7-(oxan-2-yl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
SMILESO=c1[nH]c(OCC(F)F)nc2c(-c3ccc(F)cc3)c(C3CCCCO3)nn12
InChIInChI=1S/C18H17F3N4O3/c19-11-6-4-10(5-7-11)14-15(12-3-1-2-8-27-12)24-25-16(14)22-17(23-18(25)26)28-9-13(20)21/h4-7,12-13H,1-3,8-9H2,(H,22,23,26)
InChIKeyIPRHLWKHQRBREI-UHFFFAOYSA-N
XLogP3.11
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.35
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2-difluoroethoxy)-8-(4-fluorophenyl)-7-(oxan-2-yl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The IUPAC name of 2-(2,2-difluoroethoxy)-8-(4-fluorophenyl)-7-(oxan-2-yl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one (CID 171806955) is 2-(2,2-difluoroethoxy)-8-(4-fluorophenyl)-7-(oxan-2-yl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one.
What is the SMILES notation for 2-(2,2-difluoroethoxy)-8-(4-fluorophenyl)-7-(oxan-2-yl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The canonical SMILES for 2-(2,2-difluoroethoxy)-8-(4-fluorophenyl)-7-(oxan-2-yl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one is O=c1[nH]c(OCC(F)F)nc2c(-c3ccc(F)cc3)c(C3CCCCO3)nn12.
What is the InChIKey of 2-(2,2-difluoroethoxy)-8-(4-fluorophenyl)-7-(oxan-2-yl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The InChIKey is IPRHLWKHQRBREI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N4O3/c19-11-6-4-10(5-7-11)14-15(12-3-1-2-8-27-12)24-25-16(14)22-17(23-18(25)26)28-9-13(20)21/h4-7,12-13H,1-3,8-9H2,(H,22,23,26).
What are the key properties of 2-(2,2-difluoroethoxy)-8-(4-fluorophenyl)-7-(oxan-2-yl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
2-(2,2-difluoroethoxy)-8-(4-fluorophenyl)-7-(oxan-2-yl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one has a molecular weight of 394.35 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-difluoroethoxy)-8-(4-fluorophenyl)-7-(oxan-2-yl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one is sourced from PubChem (CID 171806955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).