2-ethoxy-7-methyl-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one

C14H11F3N4O2 — CID 171806616

IUPAC2-ethoxy-7-methyl-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
SMILESCCOc1nc2c(-c3cc(F)c(F)c(F)c3)c(C)nn2c(=O)[nH]1
InChIInChI=1S/C14H11F3N4O2/c1-3-23-13-18-12-10(6(2)20-21(12)14(22)19-13)7-4-8(15)11(17)9(16)5-7/h4-5H,3H2,1-2H3,(H,18,19,22)
InChIKeyHLPBUUGCWZHORY-UHFFFAOYSA-N
MW324.26 g/mol
LogP2.21
Rot. Bonds3

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

2-ethoxy-7-methyl-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one (PubChem CID 171806616) has the molecular formula C14H11F3N4O2 and a molecular weight of 324.26 g/mol. Its IUPAC name is 2-ethoxy-7-methyl-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one.

Molecular Properties

Compound Name2-ethoxy-7-methyl-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
PubChem CID171806616
Molecular FormulaC14H11F3N4O2
Molecular Weight324.26 g/mol
Exact Mass324.08
IUPAC Name2-ethoxy-7-methyl-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
SMILESCCOc1nc2c(-c3cc(F)c(F)c(F)c3)c(C)nn2c(=O)[nH]1
InChIInChI=1S/C14H11F3N4O2/c1-3-23-13-18-12-10(6(2)20-21(12)14(22)19-13)7-4-8(15)11(17)9(16)5-7/h4-5H,3H2,1-2H3,(H,18,19,22)
InChIKeyHLPBUUGCWZHORY-UHFFFAOYSA-N
XLogP2.21
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.26
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-7-methyl-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The IUPAC name of 2-ethoxy-7-methyl-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one (CID 171806616) is 2-ethoxy-7-methyl-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one.
What is the SMILES notation for 2-ethoxy-7-methyl-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The canonical SMILES for 2-ethoxy-7-methyl-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one is CCOc1nc2c(-c3cc(F)c(F)c(F)c3)c(C)nn2c(=O)[nH]1.
What is the InChIKey of 2-ethoxy-7-methyl-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The InChIKey is HLPBUUGCWZHORY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N4O2/c1-3-23-13-18-12-10(6(2)20-21(12)14(22)19-13)7-4-8(15)11(17)9(16)5-7/h4-5H,3H2,1-2H3,(H,18,19,22).
What are the key properties of 2-ethoxy-7-methyl-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
2-ethoxy-7-methyl-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one has a molecular weight of 324.26 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-7-methyl-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one is sourced from PubChem (CID 171806616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).