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

C22H19F3N4O3 — CID 171807015

IUPAC2-ethoxy-7-(1-phenylmethoxyethyl)-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(C)OCc3ccccc3)nn2c(=O)[nH]1
InChIInChI=1S/C22H19F3N4O3/c1-3-31-21-26-20-17(14-9-15(23)18(25)16(24)10-14)19(28-29(20)22(30)27-21)12(2)32-11-13-7-5-4-6-8-13/h4-10,12H,3,11H2,1-2H3,(H,26,27,30)
InChIKeyNHTJFIHMWJHDEB-UHFFFAOYSA-N
MW444.41 g/mol
LogP4.18
Rot. Bonds7

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

2-ethoxy-7-(1-phenylmethoxyethyl)-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one (PubChem CID 171807015) has the molecular formula C22H19F3N4O3 and a molecular weight of 444.41 g/mol. Its IUPAC name is 2-ethoxy-7-(1-phenylmethoxyethyl)-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one.

Molecular Properties

Compound Name2-ethoxy-7-(1-phenylmethoxyethyl)-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
PubChem CID171807015
Molecular FormulaC22H19F3N4O3
Molecular Weight444.41 g/mol
Exact Mass444.14
IUPAC Name2-ethoxy-7-(1-phenylmethoxyethyl)-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(C)OCc3ccccc3)nn2c(=O)[nH]1
InChIInChI=1S/C22H19F3N4O3/c1-3-31-21-26-20-17(14-9-15(23)18(25)16(24)10-14)19(28-29(20)22(30)27-21)12(2)32-11-13-7-5-4-6-8-13/h4-10,12H,3,11H2,1-2H3,(H,26,27,30)
InChIKeyNHTJFIHMWJHDEB-UHFFFAOYSA-N
XLogP4.18
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.41
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(1-phenylmethoxyethyl)-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The IUPAC name of 2-ethoxy-7-(1-phenylmethoxyethyl)-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one (CID 171807015) is 2-ethoxy-7-(1-phenylmethoxyethyl)-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-(1-phenylmethoxyethyl)-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The canonical SMILES for 2-ethoxy-7-(1-phenylmethoxyethyl)-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(C)OCc3ccccc3)nn2c(=O)[nH]1.
What is the InChIKey of 2-ethoxy-7-(1-phenylmethoxyethyl)-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The InChIKey is NHTJFIHMWJHDEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N4O3/c1-3-31-21-26-20-17(14-9-15(23)18(25)16(24)10-14)19(28-29(20)22(30)27-21)12(2)32-11-13-7-5-4-6-8-13/h4-10,12H,3,11H2,1-2H3,(H,26,27,30).
What are the key properties of 2-ethoxy-7-(1-phenylmethoxyethyl)-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
2-ethoxy-7-(1-phenylmethoxyethyl)-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one has a molecular weight of 444.41 g/mol, XLogP of 4.18, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-7-(1-phenylmethoxyethyl)-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one is sourced from PubChem (CID 171807015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).