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

C17H15ClF2N4O3 — CID 171806947

IUPAC8-(4-chlorophenyl)-2-(difluoromethoxy)-7-(oxan-2-yl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
SMILESO=c1[nH]c(OC(F)F)nc2c(-c3ccc(Cl)cc3)c(C3CCCCO3)nn12
InChIInChI=1S/C17H15ClF2N4O3/c18-10-6-4-9(5-7-10)12-13(11-3-1-2-8-26-11)23-24-14(12)21-16(22-17(24)25)27-15(19)20/h4-7,11,15H,1-3,8H2,(H,21,22,25)
InChIKeyXWLPOBPKXBDKTK-UHFFFAOYSA-N
MW396.78 g/mol
LogP3.58
Rot. Bonds4

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

8-(4-chlorophenyl)-2-(difluoromethoxy)-7-(oxan-2-yl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one (PubChem CID 171806947) has the molecular formula C17H15ClF2N4O3 and a molecular weight of 396.78 g/mol. Its IUPAC name is 8-(4-chlorophenyl)-2-(difluoromethoxy)-7-(oxan-2-yl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one.

Molecular Properties

Compound Name8-(4-chlorophenyl)-2-(difluoromethoxy)-7-(oxan-2-yl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
PubChem CID171806947
Molecular FormulaC17H15ClF2N4O3
Molecular Weight396.78 g/mol
Exact Mass396.08
IUPAC Name8-(4-chlorophenyl)-2-(difluoromethoxy)-7-(oxan-2-yl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
SMILESO=c1[nH]c(OC(F)F)nc2c(-c3ccc(Cl)cc3)c(C3CCCCO3)nn12
InChIInChI=1S/C17H15ClF2N4O3/c18-10-6-4-9(5-7-10)12-13(11-3-1-2-8-26-11)23-24-14(12)21-16(22-17(24)25)27-15(19)20/h4-7,11,15H,1-3,8H2,(H,21,22,25)
InChIKeyXWLPOBPKXBDKTK-UHFFFAOYSA-N
XLogP3.58
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.78
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-(4-chlorophenyl)-2-(difluoromethoxy)-7-(oxan-2-yl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The IUPAC name of 8-(4-chlorophenyl)-2-(difluoromethoxy)-7-(oxan-2-yl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one (CID 171806947) is 8-(4-chlorophenyl)-2-(difluoromethoxy)-7-(oxan-2-yl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one.
What is the SMILES notation for 8-(4-chlorophenyl)-2-(difluoromethoxy)-7-(oxan-2-yl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The canonical SMILES for 8-(4-chlorophenyl)-2-(difluoromethoxy)-7-(oxan-2-yl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one is O=c1[nH]c(OC(F)F)nc2c(-c3ccc(Cl)cc3)c(C3CCCCO3)nn12.
What is the InChIKey of 8-(4-chlorophenyl)-2-(difluoromethoxy)-7-(oxan-2-yl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The InChIKey is XWLPOBPKXBDKTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClF2N4O3/c18-10-6-4-9(5-7-10)12-13(11-3-1-2-8-26-11)23-24-14(12)21-16(22-17(24)25)27-15(19)20/h4-7,11,15H,1-3,8H2,(H,21,22,25).
What are the key properties of 8-(4-chlorophenyl)-2-(difluoromethoxy)-7-(oxan-2-yl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
8-(4-chlorophenyl)-2-(difluoromethoxy)-7-(oxan-2-yl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one has a molecular weight of 396.78 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-chlorophenyl)-2-(difluoromethoxy)-7-(oxan-2-yl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one is sourced from PubChem (CID 171806947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).