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

C17H15F3N4O3 — CID 171806755

IUPAC2-(2,2-difluoroethoxy)-8-(4-fluorophenyl)-7-(oxolan-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(C3CCCO3)nn12
InChIInChI=1S/C17H15F3N4O3/c18-10-5-3-9(4-6-10)13-14(11-2-1-7-26-11)23-24-15(13)21-16(22-17(24)25)27-8-12(19)20/h3-6,11-12H,1-2,7-8H2,(H,21,22,25)
InChIKeyZJBRFQXYKIEQRQ-UHFFFAOYSA-N
MW380.33 g/mol
LogP2.72
Rot. Bonds5

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

2-(2,2-difluoroethoxy)-8-(4-fluorophenyl)-7-(oxolan-2-yl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one (PubChem CID 171806755) has the molecular formula C17H15F3N4O3 and a molecular weight of 380.33 g/mol. Its IUPAC name is 2-(2,2-difluoroethoxy)-8-(4-fluorophenyl)-7-(oxolan-2-yl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one.

Molecular Properties

Compound Name2-(2,2-difluoroethoxy)-8-(4-fluorophenyl)-7-(oxolan-2-yl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
PubChem CID171806755
Molecular FormulaC17H15F3N4O3
Molecular Weight380.33 g/mol
Exact Mass380.11
IUPAC Name2-(2,2-difluoroethoxy)-8-(4-fluorophenyl)-7-(oxolan-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(C3CCCO3)nn12
InChIInChI=1S/C17H15F3N4O3/c18-10-5-3-9(4-6-10)13-14(11-2-1-7-26-11)23-24-15(13)21-16(22-17(24)25)27-8-12(19)20/h3-6,11-12H,1-2,7-8H2,(H,21,22,25)
InChIKeyZJBRFQXYKIEQRQ-UHFFFAOYSA-N
XLogP2.72
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.33
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-methylsulfanyl-7-[(1S)-1-phenylmethoxyethyl]-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171806551
2-methylsulfanyl-7-(1-phenylmethoxyethyl)-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171806552
2-methylsulfinyl-7-(1-phenylmethoxyethyl)-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171806580
8-(4-chloro-3,5-difluorophenyl)-7-(oxan-2-yl)-2-prop-2-ynoxy-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171806583
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
7-(1-hydroxyethyl)-2-prop-2-ynoxy-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171806589
2-ethoxy-7-(oxan-2-yl)-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171806601
S-prop-2-ynyl 5-[(Z)-aminomethylideneamino]-4-(4-fluorophenyl)-3-(oxolan-2-yl)pyrazole-1-carbothioate
CID 171806620
8-(4-fluorophenyl)-2-(2-fluoroprop-2-enylsulfanyl)-7-(oxan-2-yl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171806634
8-(4-fluorophenyl)-7-(oxan-2-yl)-2-prop-2-ynylsulfanyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171806635
8-(3-chloro-4,5-difluorophenyl)-7-(oxan-2-yl)-2-(2,2,2-trifluoroethoxy)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171806637
8-(4-fluorophenyl)-7-(oxolan-2-yl)-2-prop-2-ynylsulfanyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171806662

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-difluoroethoxy)-8-(4-fluorophenyl)-7-(oxolan-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-(oxolan-2-yl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one (CID 171806755) is 2-(2,2-difluoroethoxy)-8-(4-fluorophenyl)-7-(oxolan-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-(oxolan-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-(oxolan-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(C3CCCO3)nn12.
What is the InChIKey of 2-(2,2-difluoroethoxy)-8-(4-fluorophenyl)-7-(oxolan-2-yl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The InChIKey is ZJBRFQXYKIEQRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N4O3/c18-10-5-3-9(4-6-10)13-14(11-2-1-7-26-11)23-24-15(13)21-16(22-17(24)25)27-8-12(19)20/h3-6,11-12H,1-2,7-8H2,(H,21,22,25).
What are the key properties of 2-(2,2-difluoroethoxy)-8-(4-fluorophenyl)-7-(oxolan-2-yl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
2-(2,2-difluoroethoxy)-8-(4-fluorophenyl)-7-(oxolan-2-yl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one has a molecular weight of 380.33 g/mol, XLogP of 2.72, 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-(oxolan-2-yl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one is sourced from PubChem (CID 171806755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).