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

C18H16ClF3N4O3 — CID 171806829

IUPAC8-(4-chlorophenyl)-7-(oxan-2-yl)-2-(2,2,2-trifluoroethoxy)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
SMILESO=c1[nH]c(OCC(F)(F)F)nc2c(-c3ccc(Cl)cc3)c(C3CCCCO3)nn12
InChIInChI=1S/C18H16ClF3N4O3/c19-11-6-4-10(5-7-11)13-14(12-3-1-2-8-28-12)25-26-15(13)23-16(24-17(26)27)29-9-18(20,21)22/h4-7,12H,1-3,8-9H2,(H,23,24,27)
InChIKeyLEOZYRGTLNTYLS-UHFFFAOYSA-N
MW428.80 g/mol
LogP3.92
Rot. Bonds4

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

8-(4-chlorophenyl)-7-(oxan-2-yl)-2-(2,2,2-trifluoroethoxy)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one (PubChem CID 171806829) has the molecular formula C18H16ClF3N4O3 and a molecular weight of 428.80 g/mol. Its IUPAC name is 8-(4-chlorophenyl)-7-(oxan-2-yl)-2-(2,2,2-trifluoroethoxy)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one.

Molecular Properties

Compound Name8-(4-chlorophenyl)-7-(oxan-2-yl)-2-(2,2,2-trifluoroethoxy)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
PubChem CID171806829
Molecular FormulaC18H16ClF3N4O3
Molecular Weight428.80 g/mol
Exact Mass428.09
IUPAC Name8-(4-chlorophenyl)-7-(oxan-2-yl)-2-(2,2,2-trifluoroethoxy)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
SMILESO=c1[nH]c(OCC(F)(F)F)nc2c(-c3ccc(Cl)cc3)c(C3CCCCO3)nn12
InChIInChI=1S/C18H16ClF3N4O3/c19-11-6-4-10(5-7-11)13-14(12-3-1-2-8-28-12)25-26-15(13)23-16(24-17(26)27)29-9-18(20,21)22/h4-7,12H,1-3,8-9H2,(H,23,24,27)
InChIKeyLEOZYRGTLNTYLS-UHFFFAOYSA-N
XLogP3.92
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.80
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-(4-chlorophenyl)-7-(oxan-2-yl)-2-(2,2,2-trifluoroethoxy)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The IUPAC name of 8-(4-chlorophenyl)-7-(oxan-2-yl)-2-(2,2,2-trifluoroethoxy)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one (CID 171806829) is 8-(4-chlorophenyl)-7-(oxan-2-yl)-2-(2,2,2-trifluoroethoxy)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one.
What is the SMILES notation for 8-(4-chlorophenyl)-7-(oxan-2-yl)-2-(2,2,2-trifluoroethoxy)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The canonical SMILES for 8-(4-chlorophenyl)-7-(oxan-2-yl)-2-(2,2,2-trifluoroethoxy)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one is O=c1[nH]c(OCC(F)(F)F)nc2c(-c3ccc(Cl)cc3)c(C3CCCCO3)nn12.
What is the InChIKey of 8-(4-chlorophenyl)-7-(oxan-2-yl)-2-(2,2,2-trifluoroethoxy)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The InChIKey is LEOZYRGTLNTYLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClF3N4O3/c19-11-6-4-10(5-7-11)13-14(12-3-1-2-8-28-12)25-26-15(13)23-16(24-17(26)27)29-9-18(20,21)22/h4-7,12H,1-3,8-9H2,(H,23,24,27).
What are the key properties of 8-(4-chlorophenyl)-7-(oxan-2-yl)-2-(2,2,2-trifluoroethoxy)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
8-(4-chlorophenyl)-7-(oxan-2-yl)-2-(2,2,2-trifluoroethoxy)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one has a molecular weight of 428.80 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-chlorophenyl)-7-(oxan-2-yl)-2-(2,2,2-trifluoroethoxy)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one is sourced from PubChem (CID 171806829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).