7-pyridin-2-yl-2-(2,2,2-trifluoroethoxy)-8-[4-(trifluoromethyl)phenyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one

C19H11F6N5O2 — CID 171806843

IUPAC7-pyridin-2-yl-2-(2,2,2-trifluoroethoxy)-8-[4-(trifluoromethyl)phenyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
SMILESO=c1[nH]c(OCC(F)(F)F)nc2c(-c3ccc(C(F)(F)F)cc3)c(-c3ccccn3)nn12
InChIInChI=1S/C19H11F6N5O2/c20-18(21,22)9-32-16-27-15-13(10-4-6-11(7-5-10)19(23,24)25)14(12-3-1-2-8-26-12)29-30(15)17(31)28-16/h1-8H,9H2,(H,27,28,31)
InChIKeyQEXGTAHFXKFWQF-UHFFFAOYSA-N
MW455.32 g/mol
LogP4.11
Rot. Bonds4

About 7-pyridin-2-yl-2-(2,2,2-trifluoroethoxy)-8-[4-(trifluoromethyl)phenyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one

7-pyridin-2-yl-2-(2,2,2-trifluoroethoxy)-8-[4-(trifluoromethyl)phenyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one (PubChem CID 171806843) has the molecular formula C19H11F6N5O2 and a molecular weight of 455.32 g/mol. Its IUPAC name is 7-pyridin-2-yl-2-(2,2,2-trifluoroethoxy)-8-[4-(trifluoromethyl)phenyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one.

Molecular Properties

Compound Name7-pyridin-2-yl-2-(2,2,2-trifluoroethoxy)-8-[4-(trifluoromethyl)phenyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
PubChem CID171806843
Molecular FormulaC19H11F6N5O2
Molecular Weight455.32 g/mol
Exact Mass455.08
IUPAC Name7-pyridin-2-yl-2-(2,2,2-trifluoroethoxy)-8-[4-(trifluoromethyl)phenyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
SMILESO=c1[nH]c(OCC(F)(F)F)nc2c(-c3ccc(C(F)(F)F)cc3)c(-c3ccccn3)nn12
InChIInChI=1S/C19H11F6N5O2/c20-18(21,22)9-32-16-27-15-13(10-4-6-11(7-5-10)19(23,24)25)14(12-3-1-2-8-26-12)29-30(15)17(31)28-16/h1-8H,9H2,(H,27,28,31)
InChIKeyQEXGTAHFXKFWQF-UHFFFAOYSA-N
XLogP4.11
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.32
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

8-(4-chlorophenyl)-2-(2,2-difluoroethoxy)-7-pyridin-2-yl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171807100
2-prop-2-ynoxy-7-pyridin-2-yl-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171806898
8-(4-chlorophenyl)-7-propan-2-yl-2-(2,2,2-trifluoroethoxy)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171807166
8-(4-chlorophenyl)-7-cyclopropyl-2-(2,2,2-trifluoroethoxy)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171806546
6-pyridin-2-yl-2-(2,2,2-trifluoroethoxy)-7-(3,4,5-trifluorophenyl)-3H-imidazo[2,1-f][1,2,4]triazin-4-one
CID 171807113
8-(4-chloro-3-fluorophenyl)-7-ethyl-2-(2,2,2-trifluoroethoxy)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171807114
8-(3-chloro-5-fluorophenyl)-7-propan-2-yl-2-(2,2,2-trifluoroethoxy)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171806794
2,6-dipyridin-2-yl-4-[4-(trifluoromethyl)phenyl]pyridine
CID 58672250
CID 171806789
CID 171806789
3-pyridin-2-yl-5-[4-(trifluoromethyl)phenyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 70925349
difluoromethane;2-(2-fluoroethoxy)-8-(4-fluorophenyl)-7-methyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171807089
2-[2,4-difluoro-3-[4-(trifluoromethyl)phenyl]benzene-6-id-1-yl]pyridine;iridium
CID 58880821

Frequently Asked Questions

What is the IUPAC name of 7-pyridin-2-yl-2-(2,2,2-trifluoroethoxy)-8-[4-(trifluoromethyl)phenyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The IUPAC name of 7-pyridin-2-yl-2-(2,2,2-trifluoroethoxy)-8-[4-(trifluoromethyl)phenyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one (CID 171806843) is 7-pyridin-2-yl-2-(2,2,2-trifluoroethoxy)-8-[4-(trifluoromethyl)phenyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one.
What is the SMILES notation for 7-pyridin-2-yl-2-(2,2,2-trifluoroethoxy)-8-[4-(trifluoromethyl)phenyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The canonical SMILES for 7-pyridin-2-yl-2-(2,2,2-trifluoroethoxy)-8-[4-(trifluoromethyl)phenyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one is O=c1[nH]c(OCC(F)(F)F)nc2c(-c3ccc(C(F)(F)F)cc3)c(-c3ccccn3)nn12.
What is the InChIKey of 7-pyridin-2-yl-2-(2,2,2-trifluoroethoxy)-8-[4-(trifluoromethyl)phenyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The InChIKey is QEXGTAHFXKFWQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11F6N5O2/c20-18(21,22)9-32-16-27-15-13(10-4-6-11(7-5-10)19(23,24)25)14(12-3-1-2-8-26-12)29-30(15)17(31)28-16/h1-8H,9H2,(H,27,28,31).
What are the key properties of 7-pyridin-2-yl-2-(2,2,2-trifluoroethoxy)-8-[4-(trifluoromethyl)phenyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
7-pyridin-2-yl-2-(2,2,2-trifluoroethoxy)-8-[4-(trifluoromethyl)phenyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one has a molecular weight of 455.32 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-pyridin-2-yl-2-(2,2,2-trifluoroethoxy)-8-[4-(trifluoromethyl)phenyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one is sourced from PubChem (CID 171806843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).