7-ethyl-2-prop-2-ynoxy-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one

C16H11F3N4O2 — CID 171807019

IUPAC7-ethyl-2-prop-2-ynoxy-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
SMILESC#CCOc1nc2c(-c3cc(F)c(F)c(F)c3)c(CC)nn2c(=O)[nH]1
InChIInChI=1S/C16H11F3N4O2/c1-3-5-25-15-20-14-12(8-6-9(17)13(19)10(18)7-8)11(4-2)22-23(14)16(24)21-15/h1,6-7H,4-5H2,2H3,(H,20,21,24)
InChIKeyYXXRQWCWSOPEBU-UHFFFAOYSA-N
MW348.28 g/mol
LogP2.08
Rot. Bonds4

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

7-ethyl-2-prop-2-ynoxy-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one (PubChem CID 171807019) has the molecular formula C16H11F3N4O2 and a molecular weight of 348.28 g/mol. Its IUPAC name is 7-ethyl-2-prop-2-ynoxy-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one.

Molecular Properties

Compound Name7-ethyl-2-prop-2-ynoxy-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
PubChem CID171807019
Molecular FormulaC16H11F3N4O2
Molecular Weight348.28 g/mol
Exact Mass348.08
IUPAC Name7-ethyl-2-prop-2-ynoxy-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
SMILESC#CCOc1nc2c(-c3cc(F)c(F)c(F)c3)c(CC)nn2c(=O)[nH]1
InChIInChI=1S/C16H11F3N4O2/c1-3-5-25-15-20-14-12(8-6-9(17)13(19)10(18)7-8)11(4-2)22-23(14)16(24)21-15/h1,6-7H,4-5H2,2H3,(H,20,21,24)
InChIKeyYXXRQWCWSOPEBU-UHFFFAOYSA-N
XLogP2.08
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.28
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-tert-butyl-2-prop-2-ynoxy-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171807026
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-chloro-3-fluorophenyl)-7-ethyl-2-(2,2,2-trifluoroethoxy)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171807114
8-(4-chlorophenyl)-7-ethyl-2-(2-fluoroethoxy)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one;difluoromethane
CID 171806953
8-(4-chlorophenyl)-7-propan-2-yl-2-prop-2-ynoxy-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171806815
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-(difluoromethyl)-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171807155
2-prop-2-ynoxy-6-pyridin-2-yl-7-(3,4,5-trifluorophenyl)-3H-imidazo[2,1-f][1,2,4]triazin-4-one
CID 171806826
difluoromethane;2-(2-fluoroethoxy)-8-(4-fluorophenyl)-7-methyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171807089
8-(3-chloro-4-fluorophenyl)-2-(2,2-difluoroethoxy)-7-propan-2-yl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171806964
8-(4-chlorophenyl)-7-propan-2-yl-2-prop-2-enoxy-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171806632
8-(4-chlorophenyl)-2-(2-fluoroethoxy)-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazine-7-carbonitrile
CID 171806884

Frequently Asked Questions

What is the IUPAC name of 7-ethyl-2-prop-2-ynoxy-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The IUPAC name of 7-ethyl-2-prop-2-ynoxy-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one (CID 171807019) is 7-ethyl-2-prop-2-ynoxy-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one.
What is the SMILES notation for 7-ethyl-2-prop-2-ynoxy-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The canonical SMILES for 7-ethyl-2-prop-2-ynoxy-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one is C#CCOc1nc2c(-c3cc(F)c(F)c(F)c3)c(CC)nn2c(=O)[nH]1.
What is the InChIKey of 7-ethyl-2-prop-2-ynoxy-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The InChIKey is YXXRQWCWSOPEBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F3N4O2/c1-3-5-25-15-20-14-12(8-6-9(17)13(19)10(18)7-8)11(4-2)22-23(14)16(24)21-15/h1,6-7H,4-5H2,2H3,(H,20,21,24).
What are the key properties of 7-ethyl-2-prop-2-ynoxy-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
7-ethyl-2-prop-2-ynoxy-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one has a molecular weight of 348.28 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-2-prop-2-ynoxy-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one is sourced from PubChem (CID 171807019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).