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

C22H16F6N4O3 — CID 171807138

IUPAC7-(1-phenylmethoxyethyl)-2-(2,2,2-trifluoroethoxy)-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
SMILESCC(OCc1ccccc1)c1nn2c(=O)[nH]c(OCC(F)(F)F)nc2c1-c1cc(F)c(F)c(F)c1
InChIInChI=1S/C22H16F6N4O3/c1-11(34-9-12-5-3-2-4-6-12)18-16(13-7-14(23)17(25)15(24)8-13)19-29-20(35-10-22(26,27)28)30-21(33)32(19)31-18/h2-8,11H,9-10H2,1H3,(H,29,30,33)
InChIKeyCRMQKFOTRHFGPE-UHFFFAOYSA-N
MW498.38 g/mol
LogP4.72
Rot. Bonds7

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

7-(1-phenylmethoxyethyl)-2-(2,2,2-trifluoroethoxy)-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one (PubChem CID 171807138) has the molecular formula C22H16F6N4O3 and a molecular weight of 498.38 g/mol. Its IUPAC name is 7-(1-phenylmethoxyethyl)-2-(2,2,2-trifluoroethoxy)-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one.

Molecular Properties

Compound Name7-(1-phenylmethoxyethyl)-2-(2,2,2-trifluoroethoxy)-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
PubChem CID171807138
Molecular FormulaC22H16F6N4O3
Molecular Weight498.38 g/mol
Exact Mass498.11
IUPAC Name7-(1-phenylmethoxyethyl)-2-(2,2,2-trifluoroethoxy)-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
SMILESCC(OCc1ccccc1)c1nn2c(=O)[nH]c(OCC(F)(F)F)nc2c1-c1cc(F)c(F)c(F)c1
InChIInChI=1S/C22H16F6N4O3/c1-11(34-9-12-5-3-2-4-6-12)18-16(13-7-14(23)17(25)15(24)8-13)19-29-20(35-10-22(26,27)28)30-21(33)32(19)31-18/h2-8,11H,9-10H2,1H3,(H,29,30,33)
InChIKeyCRMQKFOTRHFGPE-UHFFFAOYSA-N
XLogP4.72
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.38
LogP ≤ 54.72
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 7-(1-phenylmethoxyethyl)-2-(2,2,2-trifluoroethoxy)-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The IUPAC name of 7-(1-phenylmethoxyethyl)-2-(2,2,2-trifluoroethoxy)-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one (CID 171807138) is 7-(1-phenylmethoxyethyl)-2-(2,2,2-trifluoroethoxy)-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one.
What is the SMILES notation for 7-(1-phenylmethoxyethyl)-2-(2,2,2-trifluoroethoxy)-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The canonical SMILES for 7-(1-phenylmethoxyethyl)-2-(2,2,2-trifluoroethoxy)-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one is CC(OCc1ccccc1)c1nn2c(=O)[nH]c(OCC(F)(F)F)nc2c1-c1cc(F)c(F)c(F)c1.
What is the InChIKey of 7-(1-phenylmethoxyethyl)-2-(2,2,2-trifluoroethoxy)-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The InChIKey is CRMQKFOTRHFGPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F6N4O3/c1-11(34-9-12-5-3-2-4-6-12)18-16(13-7-14(23)17(25)15(24)8-13)19-29-20(35-10-22(26,27)28)30-21(33)32(19)31-18/h2-8,11H,9-10H2,1H3,(H,29,30,33).
What are the key properties of 7-(1-phenylmethoxyethyl)-2-(2,2,2-trifluoroethoxy)-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
7-(1-phenylmethoxyethyl)-2-(2,2,2-trifluoroethoxy)-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one has a molecular weight of 498.38 g/mol, XLogP of 4.72, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1-phenylmethoxyethyl)-2-(2,2,2-trifluoroethoxy)-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one is sourced from PubChem (CID 171807138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).