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

C19H10F3N5O2 — CID 171806898

IUPAC2-prop-2-ynoxy-7-pyridin-2-yl-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(-c3ccccn3)nn2c(=O)[nH]1
InChIInChI=1S/C19H10F3N5O2/c1-2-7-29-18-24-17-14(10-8-11(20)15(22)12(21)9-10)16(13-5-3-4-6-23-13)26-27(17)19(28)25-18/h1,3-6,8-9H,7H2,(H,24,25,28)
InChIKeyWRQIJYHRLVWPIP-UHFFFAOYSA-N
MW397.32 g/mol
LogP2.58
Rot. Bonds4

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

2-prop-2-ynoxy-7-pyridin-2-yl-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one (PubChem CID 171806898) has the molecular formula C19H10F3N5O2 and a molecular weight of 397.32 g/mol. Its IUPAC name is 2-prop-2-ynoxy-7-pyridin-2-yl-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one.

Molecular Properties

Compound Name2-prop-2-ynoxy-7-pyridin-2-yl-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
PubChem CID171806898
Molecular FormulaC19H10F3N5O2
Molecular Weight397.32 g/mol
Exact Mass397.08
IUPAC Name2-prop-2-ynoxy-7-pyridin-2-yl-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(-c3ccccn3)nn2c(=O)[nH]1
InChIInChI=1S/C19H10F3N5O2/c1-2-7-29-18-24-17-14(10-8-11(20)15(22)12(21)9-10)16(13-5-3-4-6-23-13)26-27(17)19(28)25-18/h1,3-6,8-9H,7H2,(H,24,25,28)
InChIKeyWRQIJYHRLVWPIP-UHFFFAOYSA-N
XLogP2.58
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.32
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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
7-ethyl-2-prop-2-ynoxy-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171807019
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
8-(4-chlorophenyl)-2-(2,2-difluoroethoxy)-7-pyridin-2-yl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171807100
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
8-(4-chlorophenyl)-7-propan-2-yl-2-prop-2-ynoxy-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171806815
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
2-(2,2-difluoroethoxy)-7-(difluoromethyl)-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171807155
3-cyclopropylimidazolidine-2,4-dione;2-(3,4,5-trifluorophenyl)pyridine
CID 143380599
8-(4-chlorophenyl)-7-(6-methyl-2-pyridinyl)-2-prop-2-ynylsulfanyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171807093
difluoromethane;2-(2-fluoroethoxy)-8-(4-fluorophenyl)-7-methyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171807089
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

Frequently Asked Questions

What is the IUPAC name of 2-prop-2-ynoxy-7-pyridin-2-yl-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The IUPAC name of 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) is 2-prop-2-ynoxy-7-pyridin-2-yl-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one.
What is the SMILES notation for 2-prop-2-ynoxy-7-pyridin-2-yl-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The canonical SMILES for 2-prop-2-ynoxy-7-pyridin-2-yl-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(-c3ccccn3)nn2c(=O)[nH]1.
What is the InChIKey of 2-prop-2-ynoxy-7-pyridin-2-yl-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The InChIKey is WRQIJYHRLVWPIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H10F3N5O2/c1-2-7-29-18-24-17-14(10-8-11(20)15(22)12(21)9-10)16(13-5-3-4-6-23-13)26-27(17)19(28)25-18/h1,3-6,8-9H,7H2,(H,24,25,28).
What are the key properties of 2-prop-2-ynoxy-7-pyridin-2-yl-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
2-prop-2-ynoxy-7-pyridin-2-yl-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one has a molecular weight of 397.32 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-prop-2-ynoxy-7-pyridin-2-yl-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one is sourced from PubChem (CID 171806898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).