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

C19H15F3N4O3 — CID 171806790

IUPAC7-(oxan-2-yl)-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(C3CCCCO3)nn2c(=O)[nH]1
InChIInChI=1S/C19H15F3N4O3/c1-2-6-29-18-23-17-14(10-8-11(20)15(22)12(21)9-10)16(13-5-3-4-7-28-13)25-26(17)19(27)24-18/h1,8-9,13H,3-7H2,(H,23,24,27)
InChIKeyWWAGXWBHKNUDML-UHFFFAOYSA-N
MW404.35 g/mol
LogP2.76
Rot. Bonds4

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

7-(oxan-2-yl)-2-prop-2-ynoxy-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one (PubChem CID 171806790) has the molecular formula C19H15F3N4O3 and a molecular weight of 404.35 g/mol. Its IUPAC name is 7-(oxan-2-yl)-2-prop-2-ynoxy-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one.

Molecular Properties

Compound Name7-(oxan-2-yl)-2-prop-2-ynoxy-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
PubChem CID171806790
Molecular FormulaC19H15F3N4O3
Molecular Weight404.35 g/mol
Exact Mass404.11
IUPAC Name7-(oxan-2-yl)-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(C3CCCCO3)nn2c(=O)[nH]1
InChIInChI=1S/C19H15F3N4O3/c1-2-6-29-18-23-17-14(10-8-11(20)15(22)12(21)9-10)16(13-5-3-4-7-28-13)25-26(17)19(27)24-18/h1,8-9,13H,3-7H2,(H,23,24,27)
InChIKeyWWAGXWBHKNUDML-UHFFFAOYSA-N
XLogP2.76
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.35
LogP ≤ 52.76
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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Frequently Asked Questions

What is the IUPAC name of 7-(oxan-2-yl)-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-(oxan-2-yl)-2-prop-2-ynoxy-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one (CID 171806790) is 7-(oxan-2-yl)-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-(oxan-2-yl)-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-(oxan-2-yl)-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(C3CCCCO3)nn2c(=O)[nH]1.
What is the InChIKey of 7-(oxan-2-yl)-2-prop-2-ynoxy-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The InChIKey is WWAGXWBHKNUDML-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N4O3/c1-2-6-29-18-23-17-14(10-8-11(20)15(22)12(21)9-10)16(13-5-3-4-7-28-13)25-26(17)19(27)24-18/h1,8-9,13H,3-7H2,(H,23,24,27).
What are the key properties of 7-(oxan-2-yl)-2-prop-2-ynoxy-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
7-(oxan-2-yl)-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 404.35 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(oxan-2-yl)-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 171806790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).