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

C16H11F3N4O3 — CID 171806589

IUPAC7-(1-hydroxyethyl)-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(C(C)O)nn2c(=O)[nH]1
InChIInChI=1S/C16H11F3N4O3/c1-3-4-26-15-20-14-11(8-5-9(17)12(19)10(18)6-8)13(7(2)24)22-23(14)16(25)21-15/h1,5-7,24H,4H2,2H3,(H,20,21,25)
InChIKeyOYLABEVCROTTQU-UHFFFAOYSA-N
MW364.28 g/mol
LogP1.57
Rot. Bonds4

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

7-(1-hydroxyethyl)-2-prop-2-ynoxy-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one (PubChem CID 171806589) has the molecular formula C16H11F3N4O3 and a molecular weight of 364.28 g/mol. Its IUPAC name is 7-(1-hydroxyethyl)-2-prop-2-ynoxy-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one.

Molecular Properties

Compound Name7-(1-hydroxyethyl)-2-prop-2-ynoxy-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
PubChem CID171806589
Molecular FormulaC16H11F3N4O3
Molecular Weight364.28 g/mol
Exact Mass364.08
IUPAC Name7-(1-hydroxyethyl)-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(C(C)O)nn2c(=O)[nH]1
InChIInChI=1S/C16H11F3N4O3/c1-3-4-26-15-20-14-11(8-5-9(17)12(19)10(18)6-8)13(7(2)24)22-23(14)16(25)21-15/h1,5-7,24H,4H2,2H3,(H,20,21,25)
InChIKeyOYLABEVCROTTQU-UHFFFAOYSA-N
XLogP1.57
TPSA92.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.28
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-(3,4-Difluorophenyl)-2-hydroxyethyl]-3-(2,5-dimethylpyrazol-3-yl)urea
CID 45821208
2-(1,1-difluoropropan-2-yloxy)-7-methyl-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171806544
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
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-ethoxy-7-(oxan-2-yl)-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171806601
2-(2,2-difluoroethoxy)-8-[4-[hydroxy(pyrrolidin-1-yl)methyl]phenyl]-7-methyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171806609
2-ethoxy-7-methyl-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171806616
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-(4-fluorophenyl)-7-(oxolan-2-yl)-2-prop-2-ynylsulfanyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171806662
7-cyclopropyl-2-prop-2-ynoxy-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171806693
2-but-2-ynylsulfanyl-8-(4-fluorophenyl)-7-(hydroxymethyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171806697

Frequently Asked Questions

What is the IUPAC name of 7-(1-hydroxyethyl)-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-(1-hydroxyethyl)-2-prop-2-ynoxy-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one (CID 171806589) is 7-(1-hydroxyethyl)-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-(1-hydroxyethyl)-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-(1-hydroxyethyl)-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(C(C)O)nn2c(=O)[nH]1.
What is the InChIKey of 7-(1-hydroxyethyl)-2-prop-2-ynoxy-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The InChIKey is OYLABEVCROTTQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F3N4O3/c1-3-4-26-15-20-14-11(8-5-9(17)12(19)10(18)6-8)13(7(2)24)22-23(14)16(25)21-15/h1,5-7,24H,4H2,2H3,(H,20,21,25).
What are the key properties of 7-(1-hydroxyethyl)-2-prop-2-ynoxy-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
7-(1-hydroxyethyl)-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 364.28 g/mol, XLogP of 1.57, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1-hydroxyethyl)-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 171806589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).