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

C18H17F3N4O3 — CID 171806601

IUPAC2-ethoxy-7-(oxan-2-yl)-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(C3CCCCO3)nn2c(=O)[nH]1
InChIInChI=1S/C18H17F3N4O3/c1-2-27-17-22-16-13(9-7-10(19)14(21)11(20)8-9)15(12-5-3-4-6-28-12)24-25(16)18(26)23-17/h7-8,12H,2-6H2,1H3,(H,22,23,26)
InChIKeyVOQRXVJOXDFSFB-UHFFFAOYSA-N
MW394.35 g/mol
LogP3.14
Rot. Bonds4

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

2-ethoxy-7-(oxan-2-yl)-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one (PubChem CID 171806601) has the molecular formula C18H17F3N4O3 and a molecular weight of 394.35 g/mol. Its IUPAC name is 2-ethoxy-7-(oxan-2-yl)-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one.

Molecular Properties

Compound Name2-ethoxy-7-(oxan-2-yl)-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
PubChem CID171806601
Molecular FormulaC18H17F3N4O3
Molecular Weight394.35 g/mol
Exact Mass394.13
IUPAC Name2-ethoxy-7-(oxan-2-yl)-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(C3CCCCO3)nn2c(=O)[nH]1
InChIInChI=1S/C18H17F3N4O3/c1-2-27-17-22-16-13(9-7-10(19)14(21)11(20)8-9)15(12-5-3-4-6-28-12)24-25(16)18(26)23-17/h7-8,12H,2-6H2,1H3,(H,22,23,26)
InChIKeyVOQRXVJOXDFSFB-UHFFFAOYSA-N
XLogP3.14
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.35
LogP ≤ 53.14
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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Related Compounds

2-(ethoxymethyl)-7-(4-fluorophenyl)-3-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-5(4H)-one
CID 136393900
2-(methoxymethyl)-7-(3-(trifluoromethyl)phenyl)-3-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-5(4H)-one
CID 136409081
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
7-tert-butyl-2-ethoxy-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171806545
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-chlorophenyl)-2-(2,2-difluoroethylsulfanyl)-7-(oxan-2-yl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171806567
8-(4-fluorophenyl)-7-morpholin-2-yl-2-prop-2-ynylsulfanyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171806576
2-methylsulfinyl-7-(1-phenylmethoxyethyl)-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171806580
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-(2,2-difluoroethoxy)-7-(oxan-2-yl)-8-[(3E,5Z)-5,6,7-trifluorohepta-1,3,5-trien-3-yl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171806586
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

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-7-(oxan-2-yl)-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The IUPAC name of 2-ethoxy-7-(oxan-2-yl)-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one (CID 171806601) is 2-ethoxy-7-(oxan-2-yl)-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-(oxan-2-yl)-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The canonical SMILES for 2-ethoxy-7-(oxan-2-yl)-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(C3CCCCO3)nn2c(=O)[nH]1.
What is the InChIKey of 2-ethoxy-7-(oxan-2-yl)-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The InChIKey is VOQRXVJOXDFSFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N4O3/c1-2-27-17-22-16-13(9-7-10(19)14(21)11(20)8-9)15(12-5-3-4-6-28-12)24-25(16)18(26)23-17/h7-8,12H,2-6H2,1H3,(H,22,23,26).
What are the key properties of 2-ethoxy-7-(oxan-2-yl)-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
2-ethoxy-7-(oxan-2-yl)-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one has a molecular weight of 394.35 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-7-(oxan-2-yl)-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one is sourced from PubChem (CID 171806601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).